Molecule SMILES: COCC12CC(O1)C2=O
Rotational constants A, B, C (GHz): 3.5759, 1.02461, 0.91096
Dipole moment mu (Debye): 2.3858
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1309.3231
Zero-point vibrational energy (Hartree): 0.133347
Internal energy at 0 K (Hartree): -458.888255
Internal energy at 298.15 K (Hartree): -458.879493
Enthalpy at 298.15 K (Hartree): -458.878549
Free energy at 298.15 K (Hartree): -458.922595
Heat capacity at 298.15 K (cal/mol K): 31.158
Atomization energy at 0 K (kcal/mol): -1638.8665103181
Atomization energy at 298.15 K (kcal/mol): -1648.4774381621
Atomization enthalpy at 298.15 K (kcal/mol): -1657.9603541701
Atomization free energy at 298.15 K (kcal/mol): -1524.0191856291