Molecule SMILES: CC1CCC2(CO)OC12
Rotational constants A, B, C (GHz): 3.79891, 1.07497, 0.95601
Dipole moment mu (Debye): 1.9022
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1304.8028
Zero-point vibrational energy (Hartree): 0.182723
Internal energy at 0 K (Hartree): -424.228281
Internal energy at 298.15 K (Hartree): -424.219281
Enthalpy at 298.15 K (Hartree): -424.218336
Free energy at 298.15 K (Hartree): -424.261998
Heat capacity at 298.15 K (cal/mol K): 34.387
Atomization energy at 0 K (kcal/mol): -1988.2264984871
Atomization energy at 298.15 K (kcal/mol): -2001.2429176741
Atomization enthalpy at 298.15 K (kcal/mol): -2013.0971901931
Atomization free energy at 298.15 K (kcal/mol): -1846.5023358191