Molecule SMILES: CC1(CN1)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.10511, 1.56432, 1.33549
Dipole moment mu (Debye): 3.3145
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1091.5587
Zero-point vibrational energy (Hartree): 0.169374
Internal energy at 0 K (Hartree): -440.236329
Internal energy at 298.15 K (Hartree): -440.22702
Enthalpy at 298.15 K (Hartree): -440.226076
Free energy at 298.15 K (Hartree): -440.269804
Heat capacity at 298.15 K (cal/mol K): 36.397
Atomization energy at 0 K (kcal/mol): -1844.6725195751
Atomization energy at 298.15 K (kcal/mol): -1856.605858228
Atomization enthalpy at 298.15 K (kcal/mol): -1867.867762251
Atomization free energy at 298.15 K (kcal/mol): -1709.173873696