Molecule SMILES: CC1C2CC(=NO)C1O2
Rotational constants A, B, C (GHz): 2.78849, 1.35285, 1.184
Dipole moment mu (Debye): 1.8575
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1108.787
Zero-point vibrational energy (Hartree): 0.147602
Internal energy at 0 K (Hartree): -439.021191
Internal energy at 298.15 K (Hartree): -439.01316
Enthalpy at 298.15 K (Hartree): -439.012216
Free energy at 298.15 K (Hartree): -439.053657
Heat capacity at 298.15 K (cal/mol K): 31.323
Atomization energy at 0 K (kcal/mol): -1710.014108247
Atomization energy at 298.15 K (kcal/mol): -1720.9722979141
Atomization enthalpy at 298.15 K (kcal/mol): -1731.0482099271
Atomization free energy at 298.15 K (kcal/mol): -1587.2532675591