Molecule SMILES: CCC(=O)C1C2COC12
Rotational constants A, B, C (GHz): 4.02235, 1.01454, 0.94347
Dipole moment mu (Debye): 3.314
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1322.4565
Zero-point vibrational energy (Hartree): 0.157871
Internal energy at 0 K (Hartree): -422.998365
Internal energy at 298.15 K (Hartree): -422.989502
Enthalpy at 298.15 K (Hartree): -422.988557
Free energy at 298.15 K (Hartree): -423.032944
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -1844.294759157
Atomization energy at 298.15 K (kcal/mol): -1855.6200415891
Atomization enthalpy at 298.15 K (kcal/mol): -1866.288322098
Atomization free energy at 298.15 K (kcal/mol): -1716.482471019