Molecule SMILES: CCC12CC(COC1)O2
Rotational constants A, B, C (GHz): 3.11819, 1.36593, 1.20851
Dipole moment mu (Debye): 1.2347
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1132.0409
Zero-point vibrational energy (Hartree): 0.183666
Internal energy at 0 K (Hartree): -424.215265
Internal energy at 298.15 K (Hartree): -424.207046
Enthalpy at 298.15 K (Hartree): -424.206102
Free energy at 298.15 K (Hartree): -424.247858
Heat capacity at 298.15 K (cal/mol K): 32.432
Atomization energy at 0 K (kcal/mol): -1980.0588413431
Atomization energy at 298.15 K (kcal/mol): -1993.5653450591
Atomization enthalpy at 298.15 K (kcal/mol): -2005.420245087
Atomization free energy at 298.15 K (kcal/mol): -1837.6293585591