Molecule SMILES: C1OC1C1C2CC1O2
Rotational constants A, B, C (GHz): 5.32052, 1.52089, 1.4473
Dipole moment mu (Debye): 1.8021
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 886.6961
Zero-point vibrational energy (Hartree): 0.130693
Internal energy at 0 K (Hartree): -383.633412
Internal energy at 298.15 K (Hartree): -383.626837
Enthalpy at 298.15 K (Hartree): -383.625892
Free energy at 298.15 K (Hartree): -383.664633
Heat capacity at 298.15 K (cal/mol K): 25.175
Atomization energy at 0 K (kcal/mol): -1519.4741379421
Atomization energy at 298.15 K (kcal/mol): -1529.5688752251
Atomization enthalpy at 298.15 K (kcal/mol): -1538.458795228
Atomization free energy at 298.15 K (kcal/mol): -1412.0527547591