Molecule SMILES: CC(=NO)C12CC1CO2
Rotational constants A, B, C (GHz): 3.5722, 1.14395, 0.9571
Dipole moment mu (Debye): 1.5231
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1237.9281
Zero-point vibrational energy (Hartree): 0.145673
Internal energy at 0 K (Hartree): -439.00263
Internal energy at 298.15 K (Hartree): -438.993731
Enthalpy at 298.15 K (Hartree): -438.992787
Free energy at 298.15 K (Hartree): -439.036738
Heat capacity at 298.15 K (cal/mol K): 33.019
Atomization energy at 0 K (kcal/mol): -1698.3669136981
Atomization energy at 298.15 K (kcal/mol): -1708.780425553
Atomization enthalpy at 298.15 K (kcal/mol): -1718.856337566
Atomization free energy at 298.15 K (kcal/mol): -1576.636442788