Molecule SMILES: CC1(O)CC2OCC12O
Rotational constants A, B, C (GHz): 2.39394, 1.59868, 1.41461
Dipole moment mu (Debye): 1.8312
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1023.514
Zero-point vibrational energy (Hartree): 0.156813
Internal energy at 0 K (Hartree): -460.125473
Internal energy at 298.15 K (Hartree): -460.116428
Enthalpy at 298.15 K (Hartree): -460.115484
Free energy at 298.15 K (Hartree): -460.159036
Heat capacity at 298.15 K (cal/mol K): 34.685
Atomization energy at 0 K (kcal/mol): -1787.3803203661
Atomization energy at 298.15 K (kcal/mol): -1798.5907686511
Atomization enthalpy at 298.15 K (kcal/mol): -1809.259676669
Atomization free energy at 298.15 K (kcal/mol): -1658.6744594121