Molecule SMILES: CC(C)C(=NO)C(C)O
Rotational constants A, B, C (GHz): 1.80902, 1.3744, 1.04135
Dipole moment mu (Debye): 1.4152
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1309.3079
Zero-point vibrational energy (Hartree): 0.190915
Internal energy at 0 K (Hartree): -441.447311
Internal energy at 298.15 K (Hartree): -441.436213
Enthalpy at 298.15 K (Hartree): -441.435269
Free energy at 298.15 K (Hartree): -441.482921
Heat capacity at 298.15 K (cal/mol K): 40.973
Atomization energy at 0 K (kcal/mol): -1976.7230034991
Atomization energy at 298.15 K (kcal/mol): -1989.3108340391
Atomization enthalpy at 298.15 K (kcal/mol): -2001.7587300721
Atomization free energy at 298.15 K (kcal/mol): -1829.193127563