Molecule SMILES: C1CC1C(=NO)CO
Rotational constants A, B, C (GHz): 3.42444, 1.43046, 1.14733
Dipole moment mu (Debye): 1.3936
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1062.6336
Zero-point vibrational energy (Hartree): 0.141212
Internal energy at 0 K (Hartree): -400.935647
Internal energy at 298.15 K (Hartree): -400.92716
Enthalpy at 298.15 K (Hartree): -400.926216
Free energy at 298.15 K (Hartree): -400.969061
Heat capacity at 298.15 K (cal/mol K): 31.131
Atomization energy at 0 K (kcal/mol): -1560.182529299
Atomization energy at 298.15 K (kcal/mol): -1569.9653946091
Atomization enthalpy at 298.15 K (kcal/mol): -1579.448938126
Atomization free energy at 298.15 K (kcal/mol): -1447.1436855481