Molecule SMILES: C1CCC(=NO)CC1
Rotational constants A, B, C (GHz): 3.81428, 1.50024, 1.17887
Dipole moment mu (Debye): 0.9135
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1043.6332
Zero-point vibrational energy (Hartree): 0.167456
Internal energy at 0 K (Hartree): -365.051483
Internal energy at 298.15 K (Hartree): -365.043844
Enthalpy at 298.15 K (Hartree): -365.0429
Free energy at 298.15 K (Hartree): -365.083301
Heat capacity at 298.15 K (cal/mol K): 29.867
Atomization energy at 0 K (kcal/mol): -1769.203894672
Atomization energy at 298.15 K (kcal/mol): -1781.296620611
Atomization enthalpy at 298.15 K (kcal/mol): -1791.966156138
Atomization free energy at 298.15 K (kcal/mol): -1642.048608457