Molecule SMILES: O=CC12CC3C1N3CC2
Rotational constants A, B, C (GHz): 3.2887, 1.50773, 1.28195
Dipole moment mu (Debye): 2.0164
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1009.1055
Zero-point vibrational energy (Hartree): 0.149138
Internal energy at 0 K (Hartree): -401.921514
Internal energy at 298.15 K (Hartree): -401.914311
Enthalpy at 298.15 K (Hartree): -401.913367
Free energy at 298.15 K (Hartree): -401.953259
Heat capacity at 298.15 K (cal/mol K): 28.472
Atomization energy at 0 K (kcal/mol): -1784.1417464171
Atomization energy at 298.15 K (kcal/mol): -1795.620141045
Atomization enthalpy at 298.15 K (kcal/mol): -1805.696053058
Atomization free energy at 298.15 K (kcal/mol): -1661.1844954121