Molecule SMILES: O=C1CC(C=C1)N1CC1
Rotational constants A, B, C (GHz): 4.6145, 0.99569, 0.85463
Dipole moment mu (Debye): 4.0261
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1324.9027
Zero-point vibrational energy (Hartree): 0.148136
Internal energy at 0 K (Hartree): -401.947608
Internal energy at 298.15 K (Hartree): -401.939656
Enthalpy at 298.15 K (Hartree): -401.938712
Free energy at 298.15 K (Hartree): -401.980799
Heat capacity at 298.15 K (cal/mol K): 30.082
Atomization energy at 0 K (kcal/mol): -1800.5159662631
Atomization energy at 298.15 K (kcal/mol): -1811.52435665
Atomization enthalpy at 298.15 K (kcal/mol): -1821.600268663
Atomization free energy at 298.15 K (kcal/mol): -1678.466093272