Molecule SMILES: OC(C=O)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.86804, 1.00522, 0.93048
Dipole moment mu (Debye): 2.2577
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1259.2564
Zero-point vibrational energy (Hartree): 0.134382
Internal energy at 0 K (Hartree): -458.885779
Internal energy at 298.15 K (Hartree): -458.877714
Enthalpy at 298.15 K (Hartree): -458.87677
Free energy at 298.15 K (Hartree): -458.919236
Heat capacity at 298.15 K (cal/mol K): 30.149
Atomization energy at 0 K (kcal/mol): -1637.3127980341
Atomization energy at 298.15 K (kcal/mol): -1647.3610996511
Atomization enthalpy at 298.15 K (kcal/mol): -1656.844015659
Atomization free energy at 298.15 K (kcal/mol): -1521.911382898