Molecule SMILES: OCC1C2CC1(O2)C=O
Rotational constants A, B, C (GHz): 2.18394, 1.7147, 1.14598
Dipole moment mu (Debye): 2.8968
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1072.0243
Zero-point vibrational energy (Hartree): 0.134753
Internal energy at 0 K (Hartree): -458.887758
Internal energy at 298.15 K (Hartree): -458.879652
Enthalpy at 298.15 K (Hartree): -458.878708
Free energy at 298.15 K (Hartree): -458.920564
Heat capacity at 298.15 K (cal/mol K): 30.59
Atomization energy at 0 K (kcal/mol): -1638.5546383451
Atomization energy at 298.15 K (kcal/mol): -1648.5772120931
Atomization enthalpy at 298.15 K (kcal/mol): -1658.0601281011
Atomization free energy at 298.15 K (kcal/mol): -1522.7447148501