Molecule SMILES: CN1C2CC1C21CO1
Rotational constants A, B, C (GHz): 3.42347, 2.20085, 1.61483
Dipole moment mu (Debye): 1.4352
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 828.8245
Zero-point vibrational energy (Hartree): 0.141738
Internal energy at 0 K (Hartree): -363.751379
Internal energy at 298.15 K (Hartree): -363.744396
Enthalpy at 298.15 K (Hartree): -363.743451
Free energy at 298.15 K (Hartree): -363.782183
Heat capacity at 298.15 K (cal/mol K): 27.454
Atomization energy at 0 K (kcal/mol): -1581.22855365
Atomization energy at 298.15 K (kcal/mol): -1591.955820005
Atomization enthalpy at 298.15 K (kcal/mol): -1601.438736013
Atomization free energy at 298.15 K (kcal/mol): -1466.807935081