Molecule SMILES: CC12CC(CO)(C1)OC2
Rotational constants A, B, C (GHz): 3.68786, 1.16317, 1.09138
Dipole moment mu (Debye): 2.5596
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1206.9004
Zero-point vibrational energy (Hartree): 0.182809
Internal energy at 0 K (Hartree): -424.211081
Internal energy at 298.15 K (Hartree): -424.202508
Enthalpy at 298.15 K (Hartree): -424.201564
Free energy at 298.15 K (Hartree): -424.243825
Heat capacity at 298.15 K (cal/mol K): 34.059
Atomization energy at 0 K (kcal/mol): -1977.433343687
Atomization energy at 298.15 K (kcal/mol): -1990.7177092171
Atomization enthalpy at 298.15 K (kcal/mol): -2002.5726092451
Atomization free energy at 298.15 K (kcal/mol): -1835.0986147621