Molecule SMILES: O=CNC12CC1C=CC2
Rotational constants A, B, C (GHz): 3.91234, 1.16457, 1.07888
Dipole moment mu (Debye): 3.4223
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1153.4093
Zero-point vibrational energy (Hartree): 0.148672
Internal energy at 0 K (Hartree): -401.969593
Internal energy at 298.15 K (Hartree): -401.96162
Enthalpy at 298.15 K (Hartree): -401.960676
Free energy at 298.15 K (Hartree): -402.002768
Heat capacity at 298.15 K (cal/mol K): 30.559
Atomization energy at 0 K (kcal/mol): -1814.311751628
Atomization energy at 298.15 K (kcal/mol): -1825.306964326
Atomization enthalpy at 298.15 K (kcal/mol): -1835.382876339
Atomization free energy at 298.15 K (kcal/mol): -1692.251838493