Molecule SMILES: O=CC1N2CC2C11CO1
Rotational constants A, B, C (GHz): 2.12404, 1.94714, 1.23831
Dipole moment mu (Debye): 2.0431
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1007.4035
Zero-point vibrational energy (Hartree): 0.12263
Internal energy at 0 K (Hartree): -437.810055
Internal energy at 298.15 K (Hartree): -437.802242
Enthalpy at 298.15 K (Hartree): -437.801297
Free energy at 298.15 K (Hartree): -437.842868
Heat capacity at 298.15 K (cal/mol K): 29.003
Atomization energy at 0 K (kcal/mol): -1577.866987937
Atomization energy at 298.15 K (kcal/mol): -1587.184869078
Atomization enthalpy at 298.15 K (kcal/mol): -1596.074161572
Atomization free energy at 298.15 K (kcal/mol): -1468.694854644