Molecule SMILES: CC1(CN1)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.671, 1.25264, 1.15179
Dipole moment mu (Debye): 3.1888
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1181.3275
Zero-point vibrational energy (Hartree): 0.169776
Internal energy at 0 K (Hartree): -440.23336
Internal energy at 298.15 K (Hartree): -440.224044
Enthalpy at 298.15 K (Hartree): -440.2231
Free energy at 298.15 K (Hartree): -440.267364
Heat capacity at 298.15 K (cal/mol K): 35.204
Atomization energy at 0 K (kcal/mol): -1842.809445354
Atomization energy at 298.15 K (kcal/mol): -1854.738391444
Atomization enthalpy at 298.15 K (kcal/mol): -1866.000295467
Atomization free energy at 298.15 K (kcal/mol): -1707.642751736