Molecule SMILES: OC1CCC2OC12C=O
Rotational constants A, B, C (GHz): 2.40008, 1.59398, 1.20757
Dipole moment mu (Debye): 3.5831
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1058.1349
Zero-point vibrational energy (Hartree): 0.13531
Internal energy at 0 K (Hartree): -458.963385
Internal energy at 298.15 K (Hartree): -458.955216
Enthalpy at 298.15 K (Hartree): -458.954272
Free energy at 298.15 K (Hartree): -458.996274
Heat capacity at 298.15 K (cal/mol K): 30.651
Atomization energy at 0 K (kcal/mol): -1686.0112614881
Atomization energy at 298.15 K (kcal/mol): -1695.9943021691
Atomization enthalpy at 298.15 K (kcal/mol): -1705.4772181771
Atomization free energy at 298.15 K (kcal/mol): -1570.25342124