Molecule SMILES: CC(=NO)CC(C)(C)O
Rotational constants A, B, C (GHz): 2.94895, 0.9374, 0.8614
Dipole moment mu (Debye): 1.5409
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1464.2833
Zero-point vibrational energy (Hartree): 0.189392
Internal energy at 0 K (Hartree): -441.459105
Internal energy at 298.15 K (Hartree): -441.447654
Enthalpy at 298.15 K (Hartree): -441.44671
Free energy at 298.15 K (Hartree): -441.496246
Heat capacity at 298.15 K (cal/mol K): 41.612
Atomization energy at 0 K (kcal/mol): -1984.1238446451
Atomization energy at 298.15 K (kcal/mol): -1996.4901645081
Atomization enthalpy at 298.15 K (kcal/mol): -2008.938060541
Atomization free energy at 298.15 K (kcal/mol): -1837.5546849881