Molecule SMILES: C1CC(C1)C(=NO)CO
Rotational constants A, B, C (GHz): 3.13023, 0.9725, 0.81918
Dipole moment mu (Debye): 1.4889
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1441.5332
Zero-point vibrational energy (Hartree): 0.170352
Internal energy at 0 K (Hartree): -440.226181
Internal energy at 298.15 K (Hartree): -440.216754
Enthalpy at 298.15 K (Hartree): -440.21581
Free energy at 298.15 K (Hartree): -440.260945
Heat capacity at 298.15 K (cal/mol K): 34.981
Atomization energy at 0 K (kcal/mol): -1838.304558243
Atomization energy at 298.15 K (kcal/mol): -1850.163850834
Atomization enthalpy at 298.15 K (kcal/mol): -1861.425754857
Atomization free energy at 298.15 K (kcal/mol): -1703.614771465