Molecule SMILES: O=C1N2CC2CC11CO1
Rotational constants A, B, C (GHz): 2.91711, 1.71129, 1.27303
Dipole moment mu (Debye): 4.6826
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 977.8696
Zero-point vibrational energy (Hartree): 0.124807
Internal energy at 0 K (Hartree): -437.863362
Internal energy at 298.15 K (Hartree): -437.8561
Enthalpy at 298.15 K (Hartree): -437.855156
Free energy at 298.15 K (Hartree): -437.895422
Heat capacity at 298.15 K (cal/mol K): 27.923
Atomization energy at 0 K (kcal/mol): -1611.3176102
Atomization energy at 298.15 K (kcal/mol): -1620.9812488001
Atomization enthalpy at 298.15 K (kcal/mol): -1629.871168803
Atomization free energy at 298.15 K (kcal/mol): -1501.67296263