Molecule SMILES: CC1(OCC(=O)O1)C=O
Rotational constants A, B, C (GHz): 3.21201, 1.18777, 1.1537
Dipole moment mu (Debye): 2.0396
Isotropic polarizability alpha (Bohr^3): 62.59
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1101.5602
Zero-point vibrational energy (Hartree): 0.109604
Internal energy at 0 K (Hartree): -494.947007
Internal energy at 298.15 K (Hartree): -494.938368
Enthalpy at 298.15 K (Hartree): -494.937424
Free energy at 298.15 K (Hartree): -494.98133
Heat capacity at 298.15 K (cal/mol K): 30.222
Atomization energy at 0 K (kcal/mol): -1539.4006862371
Atomization energy at 298.15 K (kcal/mol): -1547.3110646911
Atomization enthalpy at 298.15 K (kcal/mol): -1555.6079886891
Atomization free energy at 298.15 K (kcal/mol): -1437.657631995