Molecule SMILES: CCC12CC(O)(C1)C2O
Rotational constants A, B, C (GHz): 2.77581, 1.24136, 1.02384
Dipole moment mu (Debye): 1.3323
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1251.6709
Zero-point vibrational energy (Hartree): 0.18111
Internal energy at 0 K (Hartree): -424.184084
Internal energy at 298.15 K (Hartree): -424.174608
Enthalpy at 298.15 K (Hartree): -424.173663
Free energy at 298.15 K (Hartree): -424.217968
Heat capacity at 298.15 K (cal/mol K): 36.394
Atomization energy at 0 K (kcal/mol): -1960.4924832141
Atomization energy at 298.15 K (kcal/mol): -1973.210208117
Atomization enthalpy at 298.15 K (kcal/mol): -1985.064480636
Atomization free energy at 298.15 K (kcal/mol): -1818.873114549