Molecule SMILES: C1CC(=NO)CC(=O)C1
Rotational constants A, B, C (GHz): 2.46357, 1.33775, 0.93956
Dipole moment mu (Debye): 2.6514
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1232.7389
Zero-point vibrational energy (Hartree): 0.1479
Internal energy at 0 K (Hartree): -439.085305
Internal energy at 298.15 K (Hartree): -439.076908
Enthalpy at 298.15 K (Hartree): -439.075964
Free energy at 298.15 K (Hartree): -439.118716
Heat capacity at 298.15 K (cal/mol K): 31.911
Atomization energy at 0 K (kcal/mol): -1750.246220273
Atomization energy at 298.15 K (kcal/mol): -1760.974741646
Atomization enthalpy at 298.15 K (kcal/mol): -1771.050653659
Atomization free energy at 298.15 K (kcal/mol): -1628.07837559