Molecule SMILES: OCC1C2(O)CCC12O
Rotational constants A, B, C (GHz): 2.12558, 1.29213, 1.18859
Dipole moment mu (Debye): 1.2724
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1176.1591
Zero-point vibrational energy (Hartree): 0.157159
Internal energy at 0 K (Hartree): -460.111988
Internal energy at 298.15 K (Hartree): -460.102356
Enthalpy at 298.15 K (Hartree): -460.101412
Free energy at 298.15 K (Hartree): -460.146287
Heat capacity at 298.15 K (cal/mol K): 35.833
Atomization energy at 0 K (kcal/mol): -1778.9183615011
Atomization energy at 298.15 K (kcal/mol): -1789.760462003
Atomization enthalpy at 298.15 K (kcal/mol): -1800.429370021
Atomization free energy at 298.15 K (kcal/mol): -1650.674347171