Molecule SMILES: C1CCC(=O)C(=NO)C1
Rotational constants A, B, C (GHz): 2.612, 1.41083, 1.02438
Dipole moment mu (Debye): 2.9447
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1175.2905
Zero-point vibrational energy (Hartree): 0.148076
Internal energy at 0 K (Hartree): -439.075507
Internal energy at 298.15 K (Hartree): -439.067111
Enthalpy at 298.15 K (Hartree): -439.066167
Free energy at 298.15 K (Hartree): -439.108784
Heat capacity at 298.15 K (cal/mol K): 31.778
Atomization energy at 0 K (kcal/mol): -1744.0978870911
Atomization energy at 298.15 K (kcal/mol): -1754.8270359731
Atomization enthalpy at 298.15 K (kcal/mol): -1764.902947986
Atomization free energy at 298.15 K (kcal/mol): -1621.8459562021