Molecule SMILES: OC1C=CCC1N1CC1
Rotational constants A, B, C (GHz): 2.73914, 1.47441, 1.0604
Dipole moment mu (Debye): 2.0227
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1160.1139
Zero-point vibrational energy (Hartree): 0.172083
Internal energy at 0 K (Hartree): -403.120728
Internal energy at 298.15 K (Hartree): -403.112454
Enthalpy at 298.15 K (Hartree): -403.11151
Free energy at 298.15 K (Hartree): -403.153908
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -1908.8077044291
Atomization energy at 298.15 K (kcal/mol): -1921.3911424061
Atomization enthalpy at 298.15 K (kcal/mol): -1932.653046429
Atomization free energy at 298.15 K (kcal/mol): -1773.3799670671