Molecule SMILES: O=C1CC2CC=CN12
Rotational constants A, B, C (GHz): 4.13427, 2.06593, 1.55122
Dipole moment mu (Debye): 3.4291
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 805.5946
Zero-point vibrational energy (Hartree): 0.120847
Internal energy at 0 K (Hartree): -362.684256
Internal energy at 298.15 K (Hartree): -362.677946
Enthalpy at 298.15 K (Hartree): -362.677001
Free energy at 298.15 K (Hartree): -362.714832
Heat capacity at 298.15 K (cal/mol K): 24.334
Atomization energy at 0 K (kcal/mol): -1539.4508869571
Atomization energy at 298.15 K (kcal/mol): -1548.823361381
Atomization enthalpy at 298.15 K (kcal/mol): -1557.120285379
Atomization free energy at 298.15 K (kcal/mol): -1438.2581581081