Molecule SMILES: COC1CC(=NO)C1C
Rotational constants A, B, C (GHz): 3.00474, 0.99652, 0.80402
Dipole moment mu (Debye): 1.3156
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1448.9517
Zero-point vibrational energy (Hartree): 0.168145
Internal energy at 0 K (Hartree): -440.223921
Internal energy at 298.15 K (Hartree): -440.213854
Enthalpy at 298.15 K (Hartree): -440.21291
Free energy at 298.15 K (Hartree): -440.259389
Heat capacity at 298.15 K (cal/mol K): 36.224
Atomization energy at 0 K (kcal/mol): -1836.8863879031
Atomization energy at 298.15 K (kcal/mol): -1848.344074734
Atomization enthalpy at 298.15 K (kcal/mol): -1859.605978757
Atomization free energy at 298.15 K (kcal/mol): -1702.638367461