Molecule SMILES: O=CC1NC1C1CC1
Rotational constants A, B, C (GHz): 3.93582, 1.24902, 1.03551
Dipole moment mu (Debye): 3.2174
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1133.099
Zero-point vibrational energy (Hartree): 0.14164
Internal energy at 0 K (Hartree): -363.827535
Internal energy at 298.15 K (Hartree): -363.819624
Enthalpy at 298.15 K (Hartree): -363.81868
Free energy at 298.15 K (Hartree): -363.860684
Heat capacity at 298.15 K (cal/mol K): 28.829
Atomization energy at 0 K (kcal/mol): -1629.017129054
Atomization energy at 298.15 K (kcal/mol): -1639.162067057
Atomization enthalpy at 298.15 K (kcal/mol): -1648.645610574
Atomization free energy at 298.15 K (kcal/mol): -1516.06801909