Molecule SMILES: CCC12CC1OC2CO
Rotational constants A, B, C (GHz): 2.40938, 1.23648, 0.95277
Dipole moment mu (Debye): 2.7159
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1313.9548
Zero-point vibrational energy (Hartree): 0.181455
Internal energy at 0 K (Hartree): -424.182346
Internal energy at 298.15 K (Hartree): -424.172954
Enthalpy at 298.15 K (Hartree): -424.17201
Free energy at 298.15 K (Hartree): -424.216844
Heat capacity at 298.15 K (cal/mol K): 35.186
Atomization energy at 0 K (kcal/mol): -1959.4018725721
Atomization energy at 298.15 K (kcal/mol): -1972.1723082311
Atomization enthalpy at 298.15 K (kcal/mol): -1984.027208259
Atomization free energy at 298.15 K (kcal/mol): -1818.167794433