Molecule SMILES: CN1CC1C1(CO)CO1
Rotational constants A, B, C (GHz): 2.79402, 1.24091, 1.07175
Dipole moment mu (Debye): 1.1774
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1204.7606
Zero-point vibrational energy (Hartree): 0.169758
Internal energy at 0 K (Hartree): -440.221158
Internal energy at 298.15 K (Hartree): -440.211957
Enthalpy at 298.15 K (Hartree): -440.211013
Free energy at 298.15 K (Hartree): -440.254968
Heat capacity at 298.15 K (cal/mol K): 34.684
Atomization energy at 0 K (kcal/mol): -1835.152580536
Atomization energy at 298.15 K (kcal/mol): -1847.153690161
Atomization enthalpy at 298.15 K (kcal/mol): -1858.415594184
Atomization free energy at 298.15 K (kcal/mol): -1699.8641501721