Molecule SMILES: O=CN1CC2CC2C1=O
Rotational constants A, B, C (GHz): 3.2043, 1.45057, 1.11265
Dipole moment mu (Debye): 6.2508
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1066.5865
Zero-point vibrational energy (Hartree): 0.125491
Internal energy at 0 K (Hartree): -437.933727
Internal energy at 298.15 K (Hartree): -437.926126
Enthalpy at 298.15 K (Hartree): -437.925181
Free energy at 298.15 K (Hartree): -437.966202
Heat capacity at 298.15 K (cal/mol K): 28.234
Atomization energy at 0 K (kcal/mol): -1655.472280985
Atomization energy at 298.15 K (kcal/mol): -1664.9231940341
Atomization enthalpy at 298.15 K (kcal/mol): -1673.812486528
Atomization free energy at 298.15 K (kcal/mol): -1546.08804965