Molecule SMILES: CC(=NO)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.1901, 1.35532, 1.03522
Dipole moment mu (Debye): 2.0966
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1242.5163
Zero-point vibrational energy (Hartree): 0.167494
Internal energy at 0 K (Hartree): -440.234067
Internal energy at 298.15 K (Hartree): -440.223788
Enthalpy at 298.15 K (Hartree): -440.222844
Free energy at 298.15 K (Hartree): -440.269229
Heat capacity at 298.15 K (cal/mol K): 37.996
Atomization energy at 0 K (kcal/mol): -1843.253094217
Atomization energy at 298.15 K (kcal/mol): -1854.57774914
Atomization enthalpy at 298.15 K (kcal/mol): -1865.839653163
Atomization free energy at 298.15 K (kcal/mol): -1708.813056021