Molecule SMILES: CC1CC(C)C1=NO
Rotational constants A, B, C (GHz): 2.60184, 1.82096, 1.20818
Dipole moment mu (Debye): 0.7144
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1051.1976
Zero-point vibrational energy (Hartree): 0.163732
Internal energy at 0 K (Hartree): -365.020967
Internal energy at 298.15 K (Hartree): -365.011969
Enthalpy at 298.15 K (Hartree): -365.011025
Free energy at 298.15 K (Hartree): -365.054623
Heat capacity at 298.15 K (cal/mol K): 33.001
Atomization energy at 0 K (kcal/mol): -1750.0548300281
Atomization energy at 298.15 K (kcal/mol): -1761.2947712361
Atomization enthalpy at 298.15 K (kcal/mol): -1771.964306763
Atomization free energy at 298.15 K (kcal/mol): -1624.0529053551