Molecule SMILES: CC(=NO)C(C)(O)CO
Rotational constants A, B, C (GHz): 2.73365, 1.0201, 0.95071
Dipole moment mu (Debye): 2.6905
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1339.5458
Zero-point vibrational energy (Hartree): 0.167066
Internal energy at 0 K (Hartree): -477.384238
Internal energy at 298.15 K (Hartree): -477.373462
Enthalpy at 298.15 K (Hartree): -477.372518
Free energy at 298.15 K (Hartree): -477.420012
Heat capacity at 298.15 K (cal/mol K): 39.489
Atomization energy at 0 K (kcal/mol): -1800.810895493
Atomization energy at 298.15 K (kcal/mol): -1811.823050934
Atomization enthalpy at 298.15 K (kcal/mol): -1823.084954957
Atomization free energy at 298.15 K (kcal/mol): -1666.498869133