Molecule SMILES: CN=C1OCC1C1CC1
Rotational constants A, B, C (GHz): 3.04492, 1.05878, 0.82775
Dipole moment mu (Debye): 2.0262
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1429.12
Zero-point vibrational energy (Hartree): 0.170614
Internal energy at 0 K (Hartree): -403.128507
Internal energy at 298.15 K (Hartree): -403.119224
Enthalpy at 298.15 K (Hartree): -403.11828
Free energy at 298.15 K (Hartree): -403.163644
Heat capacity at 298.15 K (cal/mol K): 33.222
Atomization energy at 0 K (kcal/mol): -1913.68909694
Atomization energy at 298.15 K (kcal/mol): -1925.639378336
Atomization enthalpy at 298.15 K (kcal/mol): -1936.901282359
Atomization free energy at 298.15 K (kcal/mol): -1779.489394691