Molecule SMILES: O=CN1CC1CC1CO1
Rotational constants A, B, C (GHz): 2.8032, 1.13207, 0.89987
Dipole moment mu (Debye): 4.9396
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1298.3692
Zero-point vibrational energy (Hartree): 0.146603
Internal energy at 0 K (Hartree): -439.050707
Internal energy at 298.15 K (Hartree): -439.041938
Enthalpy at 298.15 K (Hartree): -439.040994
Free energy at 298.15 K (Hartree): -439.085118
Heat capacity at 298.15 K (cal/mol K): 31.366
Atomization energy at 0 K (kcal/mol): -1728.535663891
Atomization energy at 298.15 K (kcal/mol): -1739.0307519161
Atomization enthalpy at 298.15 K (kcal/mol): -1749.106663929
Atomization free energy at 298.15 K (kcal/mol): -1606.995328208