Molecule SMILES: OCCC12CC1C1OC21
Rotational constants A, B, C (GHz): 4.05183, 0.92543, 0.86564
Dipole moment mu (Debye): 0.8911
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1368.8499
Zero-point vibrational energy (Hartree): 0.157955
Internal energy at 0 K (Hartree): -422.936727
Internal energy at 298.15 K (Hartree): -422.928192
Enthalpy at 298.15 K (Hartree): -422.927248
Free energy at 298.15 K (Hartree): -422.970367
Heat capacity at 298.15 K (cal/mol K): 32.481
Atomization energy at 0 K (kcal/mol): -1805.6163594151
Atomization energy at 298.15 K (kcal/mol): -1817.1474647991
Atomization enthalpy at 298.15 K (kcal/mol): -1827.816372817
Atomization free energy at 298.15 K (kcal/mol): -1677.2148403261