Molecule SMILES: O=CNCC1CC=CC1
Rotational constants A, B, C (GHz): 4.45022, 0.79728, 0.72543
Dipole moment mu (Debye): 3.5903
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1560.6333
Zero-point vibrational energy (Hartree): 0.17215
Internal energy at 0 K (Hartree): -403.188439
Internal energy at 298.15 K (Hartree): -403.179436
Enthalpy at 298.15 K (Hartree): -403.178492
Free energy at 298.15 K (Hartree): -403.224294
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1951.296966328
Atomization energy at 298.15 K (kcal/mol): -1963.422950244
Atomization enthalpy at 298.15 K (kcal/mol): -1974.684854267
Atomization free energy at 298.15 K (kcal/mol): -1817.547815541