Molecule SMILES: CC(=NO)C1(C)CO1
Rotational constants A, B, C (GHz): 3.44782, 1.44173, 1.29145
Dipole moment mu (Debye): 1.4383
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1013.9501
Zero-point vibrational energy (Hartree): 0.138727
Internal energy at 0 K (Hartree): -400.942217
Internal energy at 298.15 K (Hartree): -400.933098
Enthalpy at 298.15 K (Hartree): -400.932154
Free energy at 298.15 K (Hartree): -400.97635
Heat capacity at 298.15 K (cal/mol K): 32.456
Atomization energy at 0 K (kcal/mol): -1564.3052634291
Atomization energy at 298.15 K (kcal/mol): -1573.691543051
Atomization enthalpy at 298.15 K (kcal/mol): -1583.175086568
Atomization free energy at 298.15 K (kcal/mol): -1451.717598649