Molecule SMILES: CC1CC2OC12CCO
Rotational constants A, B, C (GHz): 2.98617, 1.01089, 0.86688
Dipole moment mu (Debye): 1.6871
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1406.4947
Zero-point vibrational energy (Hartree): 0.181014
Internal energy at 0 K (Hartree): -424.190053
Internal energy at 298.15 K (Hartree): -424.180471
Enthalpy at 298.15 K (Hartree): -424.179527
Free energy at 298.15 K (Hartree): -424.224842
Heat capacity at 298.15 K (cal/mol K): 35.549
Atomization energy at 0 K (kcal/mol): -1964.238084435
Atomization energy at 298.15 K (kcal/mol): -1976.889293384
Atomization enthalpy at 298.15 K (kcal/mol): -1988.7441934121
Atomization free energy at 298.15 K (kcal/mol): -1823.1866114151