Molecule SMILES: CC1OC2CC(=NO)C12
Rotational constants A, B, C (GHz): 2.93039, 1.28974, 1.05644
Dipole moment mu (Debye): 1.1042
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1166.3245
Zero-point vibrational energy (Hartree): 0.146355
Internal energy at 0 K (Hartree): -439.01187
Internal energy at 298.15 K (Hartree): -439.003419
Enthalpy at 298.15 K (Hartree): -439.002474
Free energy at 298.15 K (Hartree): -439.045102
Heat capacity at 298.15 K (cal/mol K): 32.019
Atomization energy at 0 K (kcal/mol): -1704.1650968581
Atomization energy at 298.15 K (kcal/mol): -1714.859732745
Atomization enthalpy at 298.15 K (kcal/mol): -1724.935017249
Atomization free energy at 298.15 K (kcal/mol): -1581.884928064