Molecule SMILES: COC1C2CC(=NO)C12
Rotational constants A, B, C (GHz): 2.7195, 1.23126, 1.02616
Dipole moment mu (Debye): 1.292
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1215.4323
Zero-point vibrational energy (Hartree): 0.146098
Internal energy at 0 K (Hartree): -438.996978
Internal energy at 298.15 K (Hartree): -438.988148
Enthalpy at 298.15 K (Hartree): -438.987204
Free energy at 298.15 K (Hartree): -439.030829
Heat capacity at 298.15 K (cal/mol K): 32.71
Atomization energy at 0 K (kcal/mol): -1694.8202328301
Atomization energy at 298.15 K (kcal/mol): -1705.2770428061
Atomization enthalpy at 298.15 K (kcal/mol): -1715.352954819
Atomization free energy at 298.15 K (kcal/mol): -1572.928492107