Molecule SMILES: CC12C(O)C1CC2=NO
Rotational constants A, B, C (GHz): 2.4073, 1.34478, 1.11612
Dipole moment mu (Debye): 1.5181
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1165.4241
Zero-point vibrational energy (Hartree): 0.14558
Internal energy at 0 K (Hartree): -439.012688
Internal energy at 298.15 K (Hartree): -439.003502
Enthalpy at 298.15 K (Hartree): -439.002557
Free energy at 298.15 K (Hartree): -439.046319
Heat capacity at 298.15 K (cal/mol K): 34.424
Atomization energy at 0 K (kcal/mol): -1704.6783992201
Atomization energy at 298.15 K (kcal/mol): -1714.9118159921
Atomization enthalpy at 298.15 K (kcal/mol): -1724.987100496
Atomization free energy at 298.15 K (kcal/mol): -1582.648606517