Molecule SMILES: CC1C2OC2CC1=NO
Rotational constants A, B, C (GHz): 2.60261, 1.48319, 1.06341
Dipole moment mu (Debye): 1.6892
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1135.8594
Zero-point vibrational energy (Hartree): 0.147123
Internal energy at 0 K (Hartree): -439.043683
Internal energy at 298.15 K (Hartree): -439.035357
Enthalpy at 298.15 K (Hartree): -439.034413
Free energy at 298.15 K (Hartree): -439.076597
Heat capacity at 298.15 K (cal/mol K): 31.874
Atomization energy at 0 K (kcal/mol): -1724.1280406751
Atomization energy at 298.15 K (kcal/mol): -1734.901115187
Atomization enthalpy at 298.15 K (kcal/mol): -1744.9770272
Atomization free energy at 298.15 K (kcal/mol): -1601.648324019