Molecule SMILES: O=CCC1=CCC2NC12
Rotational constants A, B, C (GHz): 3.50344, 1.05741, 0.92643
Dipole moment mu (Debye): 2.1102
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1282.518
Zero-point vibrational energy (Hartree): 0.147947
Internal energy at 0 K (Hartree): -401.939007
Internal energy at 298.15 K (Hartree): -401.930825
Enthalpy at 298.15 K (Hartree): -401.929881
Free energy at 298.15 K (Hartree): -401.973166
Heat capacity at 298.15 K (cal/mol K): 30.289
Atomization energy at 0 K (kcal/mol): -1795.1187613541
Atomization energy at 298.15 K (kcal/mol): -1805.9828246711
Atomization enthalpy at 298.15 K (kcal/mol): -1816.058736684
Atomization free energy at 298.15 K (kcal/mol): -1673.6763170751