Molecule SMILES: OC1CC(O)(C1)C1CC1
Rotational constants A, B, C (GHz): 3.86309, 1.034, 1.01321
Dipole moment mu (Debye): 2.4053
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1279.255
Zero-point vibrational energy (Hartree): 0.18204
Internal energy at 0 K (Hartree): -424.198245
Internal energy at 298.15 K (Hartree): -424.189406
Enthalpy at 298.15 K (Hartree): -424.188462
Free energy at 298.15 K (Hartree): -424.231475
Heat capacity at 298.15 K (cal/mol K): 35.248
Atomization energy at 0 K (kcal/mol): -1969.378638163
Atomization energy at 298.15 K (kcal/mol): -1982.4960862991
Atomization enthalpy at 298.15 K (kcal/mol): -1994.350986327
Atomization free energy at 298.15 K (kcal/mol): -1827.348878612