Molecule SMILES: CC1(CO)CC(C1)=NO
Rotational constants A, B, C (GHz): 3.36573, 0.89193, 0.84152
Dipole moment mu (Debye): 1.9656
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1440.5461
Zero-point vibrational energy (Hartree): 0.168186
Internal energy at 0 K (Hartree): -440.231325
Internal energy at 298.15 K (Hartree): -440.221387
Enthalpy at 298.15 K (Hartree): -440.220443
Free energy at 298.15 K (Hartree): -440.266758
Heat capacity at 298.15 K (cal/mol K): 36.927
Atomization energy at 0 K (kcal/mol): -1841.5324645391
Atomization energy at 298.15 K (kcal/mol): -1853.071100031
Atomization enthalpy at 298.15 K (kcal/mol): -1864.333004054
Atomization free energy at 298.15 K (kcal/mol): -1707.262481282