Molecule SMILES: CN=COC1CCC1=O
Rotational constants A, B, C (GHz): 3.95265, 0.84447, 0.72419
Dipole moment mu (Debye): 3.2955
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1571.62
Zero-point vibrational energy (Hartree): 0.144985
Internal energy at 0 K (Hartree): -439.080777
Internal energy at 298.15 K (Hartree): -439.071327
Enthalpy at 298.15 K (Hartree): -439.070383
Free energy at 298.15 K (Hartree): -439.116348
Heat capacity at 298.15 K (cal/mol K): 33.007
Atomization energy at 0 K (kcal/mol): -1747.4048595211
Atomization energy at 298.15 K (kcal/mol): -1757.472613917
Atomization enthalpy at 298.15 K (kcal/mol): -1767.54852593
Atomization free energy at 298.15 K (kcal/mol): -1626.592434278