Molecule SMILES: CCC12OCC1OC2=O
Rotational constants A, B, C (GHz): 2.31092, 1.73871, 1.23016
Dipole moment mu (Debye): 3.9651
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1052.0515
Zero-point vibrational energy (Hartree): 0.135235
Internal energy at 0 K (Hartree): -458.964725
Internal energy at 298.15 K (Hartree): -458.956514
Enthalpy at 298.15 K (Hartree): -458.95557
Free energy at 298.15 K (Hartree): -458.997772
Heat capacity at 298.15 K (cal/mol K): 30.181
Atomization energy at 0 K (kcal/mol): -1686.8521235481
Atomization energy at 298.15 K (kcal/mol): -1696.8088088511
Atomization enthalpy at 298.15 K (kcal/mol): -1706.291724859
Atomization free energy at 298.15 K (kcal/mol): -1571.193429722