Molecule SMILES: CCC12OC1COC2=O
Rotational constants A, B, C (GHz): 2.73973, 1.59437, 1.1488
Dipole moment mu (Debye): 4.0626
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1076.0916
Zero-point vibrational energy (Hartree): 0.135689
Internal energy at 0 K (Hartree): -458.99006
Internal energy at 298.15 K (Hartree): -458.981924
Enthalpy at 298.15 K (Hartree): -458.98098
Free energy at 298.15 K (Hartree): -459.02292
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1702.7500640631
Atomization energy at 298.15 K (kcal/mol): -1712.753812541
Atomization enthalpy at 298.15 K (kcal/mol): -1722.236728549
Atomization free energy at 298.15 K (kcal/mol): -1586.9740260541