Molecule SMILES: CCC12CC(C1O)C2O
Rotational constants A, B, C (GHz): 1.98893, 1.52575, 1.1686
Dipole moment mu (Debye): 1.9122
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1186.4481
Zero-point vibrational energy (Hartree): 0.181538
Internal energy at 0 K (Hartree): -424.176742
Internal energy at 298.15 K (Hartree): -424.167336
Enthalpy at 298.15 K (Hartree): -424.166392
Free energy at 298.15 K (Hartree): -424.210628
Heat capacity at 298.15 K (cal/mol K): 36.011
Atomization energy at 0 K (kcal/mol): -1955.8853121361
Atomization energy at 298.15 K (kcal/mol): -1968.6469626691
Atomization enthalpy at 298.15 K (kcal/mol): -1980.501862697
Atomization free energy at 298.15 K (kcal/mol): -1814.2671984891