Molecule SMILES: CN1CC1C(CO)CO
Rotational constants A, B, C (GHz): 2.50751, 1.023, 0.8229
Dipole moment mu (Debye): 2.39
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1460.5081
Zero-point vibrational energy (Hartree): 0.192891
Internal energy at 0 K (Hartree): -441.437219
Internal energy at 298.15 K (Hartree): -441.426875
Enthalpy at 298.15 K (Hartree): -441.425931
Free energy at 298.15 K (Hartree): -441.472756
Heat capacity at 298.15 K (cal/mol K): 37.891
Atomization energy at 0 K (kcal/mol): -1970.3901826711
Atomization energy at 298.15 K (kcal/mol): -1983.4511549971
Atomization enthalpy at 298.15 K (kcal/mol): -1995.89905103
Atomization free energy at 298.15 K (kcal/mol): -1822.814498578