Molecule SMILES: CCC12CC(OC1)C2O
Rotational constants A, B, C (GHz): 2.68348, 1.36281, 1.22025
Dipole moment mu (Debye): 1.6098
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1145.1743
Zero-point vibrational energy (Hartree): 0.183424
Internal energy at 0 K (Hartree): -424.210347
Internal energy at 298.15 K (Hartree): -424.201898
Enthalpy at 298.15 K (Hartree): -424.200954
Free energy at 298.15 K (Hartree): -424.243212
Heat capacity at 298.15 K (cal/mol K): 33.449
Atomization energy at 0 K (kcal/mol): -1976.9727520811
Atomization energy at 298.15 K (kcal/mol): -1990.3349287271
Atomization enthalpy at 298.15 K (kcal/mol): -2002.1898287551
Atomization free energy at 298.15 K (kcal/mol): -1834.7139517451