Molecule SMILES: CC1N2CC1(CO)C2
Rotational constants A, B, C (GHz): 3.44154, 1.63863, 1.37378
Dipole moment mu (Debye): 2.9628
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 975.157
Zero-point vibrational energy (Hartree): 0.16558
Internal energy at 0 K (Hartree): -364.975995
Internal energy at 298.15 K (Hartree): -364.967889
Enthalpy at 298.15 K (Hartree): -364.966945
Free energy at 298.15 K (Hartree): -365.008502
Heat capacity at 298.15 K (cal/mol K): 30.53
Atomization energy at 0 K (kcal/mol): -1721.83449528
Atomization energy at 298.15 K (kcal/mol): -1733.6341745161
Atomization enthalpy at 298.15 K (kcal/mol): -1744.303710043
Atomization free energy at 298.15 K (kcal/mol): -1595.111562766