Molecule SMILES: CC(C)C(=NO)C
Rotational constants A, B, C (GHz): 3.95026, 1.85752, 1.43164
Dipole moment mu (Debye): 0.5991
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 904.2528
Zero-point vibrational energy (Hartree): 0.157266
Internal energy at 0 K (Hartree): -326.951067
Internal energy at 298.15 K (Hartree): -326.942156
Enthalpy at 298.15 K (Hartree): -326.941212
Free energy at 298.15 K (Hartree): -326.984134
Heat capacity at 298.15 K (cal/mol K): 31.926
Atomization energy at 0 K (kcal/mol): -1610.0400018761
Atomization energy at 298.15 K (kcal/mol): -1620.4453561141
Atomization enthalpy at 298.15 K (kcal/mol): -1630.522523145
Atomization free energy at 298.15 K (kcal/mol): -1492.795592807