Molecule SMILES: O=CC1C2CC2C2NC12
Rotational constants A, B, C (GHz): 2.97658, 1.45871, 1.18381
Dipole moment mu (Debye): 3.6793
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1062.7618
Zero-point vibrational energy (Hartree): 0.149318
Internal energy at 0 K (Hartree): -401.921222
Internal energy at 298.15 K (Hartree): -401.913835
Enthalpy at 298.15 K (Hartree): -401.912891
Free energy at 298.15 K (Hartree): -401.953463
Heat capacity at 298.15 K (cal/mol K): 29.081
Atomization energy at 0 K (kcal/mol): -1783.9585137891
Atomization energy at 298.15 K (kcal/mol): -1795.3214467611
Atomization enthalpy at 298.15 K (kcal/mol): -1805.397358774
Atomization free energy at 298.15 K (kcal/mol): -1661.312507248