Molecule SMILES: CC1CCC(O)C1=NO
Rotational constants A, B, C (GHz): 2.23827, 1.47546, 1.07503
Dipole moment mu (Debye): 1.1855
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1190.9457
Zero-point vibrational energy (Hartree): 0.17076
Internal energy at 0 K (Hartree): -440.262127
Internal energy at 298.15 K (Hartree): -440.252986
Enthalpy at 298.15 K (Hartree): -440.252042
Free energy at 298.15 K (Hartree): -440.295858
Heat capacity at 298.15 K (cal/mol K): 35.104
Atomization energy at 0 K (kcal/mol): -1860.8609967571
Atomization energy at 298.15 K (kcal/mol): -1872.8997569221
Atomization enthalpy at 298.15 K (kcal/mol): -1884.1616609451
Atomization free energy at 298.15 K (kcal/mol): -1725.5229931821