Molecule SMILES: CC1OC2(CO)CCC12
Rotational constants A, B, C (GHz): 2.731, 1.34025, 1.08381
Dipole moment mu (Debye): 2.5478
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1202.1648
Zero-point vibrational energy (Hartree): 0.182114
Internal energy at 0 K (Hartree): -424.197781
Internal energy at 298.15 K (Hartree): -424.188771
Enthalpy at 298.15 K (Hartree): -424.187827
Free energy at 298.15 K (Hartree): -424.231711
Heat capacity at 298.15 K (cal/mol K): 34.338
Atomization energy at 0 K (kcal/mol): -1969.0874739871
Atomization energy at 298.15 K (kcal/mol): -1982.097618084
Atomization enthalpy at 298.15 K (kcal/mol): -1993.9525181121
Atomization free energy at 298.15 K (kcal/mol): -1827.4969707361