Molecule SMILES: O=C1CNC1C1CC1
Rotational constants A, B, C (GHz): 3.8772, 1.50301, 1.149
Dipole moment mu (Debye): 2.4827
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1035.8099
Zero-point vibrational energy (Hartree): 0.142108
Internal energy at 0 K (Hartree): -363.837603
Internal energy at 298.15 K (Hartree): -363.829956
Enthalpy at 298.15 K (Hartree): -363.829011
Free energy at 298.15 K (Hartree): -363.870204
Heat capacity at 298.15 K (cal/mol K): 28.282
Atomization energy at 0 K (kcal/mol): -1635.334889666
Atomization energy at 298.15 K (kcal/mol): -1645.645490045
Atomization enthalpy at 298.15 K (kcal/mol): -1655.128406053
Atomization free energy at 298.15 K (kcal/mol): -1522.04190477