Molecule SMILES: CC1C(O)C(C)C1=NO
Rotational constants A, B, C (GHz): 2.15303, 1.45761, 0.99498
Dipole moment mu (Debye): 1.5936
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1241.075
Zero-point vibrational energy (Hartree): 0.168327
Internal energy at 0 K (Hartree): -440.234592
Internal energy at 298.15 K (Hartree): -440.224469
Enthalpy at 298.15 K (Hartree): -440.223525
Free energy at 298.15 K (Hartree): -440.269687
Heat capacity at 298.15 K (cal/mol K): 37.246
Atomization energy at 0 K (kcal/mol): -1843.5825364421
Atomization energy at 298.15 K (kcal/mol): -1855.005082769
Atomization enthalpy at 298.15 K (kcal/mol): -1866.266986792
Atomization free energy at 298.15 K (kcal/mol): -1709.100455143