Molecule SMILES: CCC(O)C1COCO1
Rotational constants A, B, C (GHz): 4.00012, 0.90147, 0.87839
Dipole moment mu (Debye): 0.7647
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1429.192
Zero-point vibrational energy (Hartree): 0.182408
Internal energy at 0 K (Hartree): -461.36381
Internal energy at 298.15 K (Hartree): -461.354289
Enthalpy at 298.15 K (Hartree): -461.353345
Free energy at 298.15 K (Hartree): -461.398788
Heat capacity at 298.15 K (cal/mol K): 34.558
Atomization energy at 0 K (kcal/mol): -1936.5963129851
Atomization energy at 298.15 K (kcal/mol): -1949.2851724741
Atomization enthalpy at 298.15 K (kcal/mol): -1961.140072502
Atomization free energy at 298.15 K (kcal/mol): -1795.4074154941