Molecule SMILES: CC(=NO)C(C)(C)CO
Rotational constants A, B, C (GHz): 2.66295, 0.99574, 0.92514
Dipole moment mu (Debye): 0.9196
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1398.0046
Zero-point vibrational energy (Hartree): 0.190325
Internal energy at 0 K (Hartree): -441.447755
Internal energy at 298.15 K (Hartree): -441.436541
Enthalpy at 298.15 K (Hartree): -441.435597
Free energy at 298.15 K (Hartree): -441.483691
Heat capacity at 298.15 K (cal/mol K): 41.35
Atomization energy at 0 K (kcal/mol): -1977.001617495
Atomization energy at 298.15 K (kcal/mol): -1989.516656991
Atomization enthalpy at 298.15 K (kcal/mol): -2001.964553024
Atomization free energy at 298.15 K (kcal/mol): -1829.676309493