Molecule SMILES: CC(=NO)C(C)(C)O
Rotational constants A, B, C (GHz): 3.05861, 1.47792, 1.26798
Dipole moment mu (Debye): 1.3718
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1052.7565
Zero-point vibrational energy (Hartree): 0.161039
Internal energy at 0 K (Hartree): -402.167398
Internal energy at 298.15 K (Hartree): -402.15732
Enthalpy at 298.15 K (Hartree): -402.156375
Free energy at 298.15 K (Hartree): -402.201781
Heat capacity at 298.15 K (cal/mol K): 36.845
Atomization energy at 0 K (kcal/mol): -1705.265747644
Atomization energy at 298.15 K (kcal/mol): -1715.827351623
Atomization enthalpy at 298.15 K (kcal/mol): -1726.496259641
Atomization free energy at 298.15 K (kcal/mol): -1579.463998342