Molecule SMILES: CC12OCC1CC2=NO
Rotational constants A, B, C (GHz): 2.85362, 1.31974, 1.10309
Dipole moment mu (Debye): 1.9138
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1149.9923
Zero-point vibrational energy (Hartree): 0.146036
Internal energy at 0 K (Hartree): -439.011459
Internal energy at 298.15 K (Hartree): -439.00283
Enthalpy at 298.15 K (Hartree): -439.001886
Free energy at 298.15 K (Hartree): -439.044745
Heat capacity at 298.15 K (cal/mol K): 32.499
Atomization energy at 0 K (kcal/mol): -1703.9071906591
Atomization energy at 298.15 K (kcal/mol): -1714.4901299441
Atomization enthalpy at 298.15 K (kcal/mol): -1724.566041957
Atomization free energy at 298.15 K (kcal/mol): -1581.660907351