Molecule SMILES: CC12CC(COC1)C2O
Rotational constants A, B, C (GHz): 2.19819, 1.74949, 1.52648
Dipole moment mu (Debye): 2.3753
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1022.2421
Zero-point vibrational energy (Hartree): 0.183618
Internal energy at 0 K (Hartree): -424.218086
Internal energy at 298.15 K (Hartree): -424.209691
Enthalpy at 298.15 K (Hartree): -424.208747
Free energy at 298.15 K (Hartree): -424.250327
Heat capacity at 298.15 K (cal/mol K): 33.472
Atomization energy at 0 K (kcal/mol): -1981.8290442321
Atomization energy at 298.15 K (kcal/mol): -1995.2251063641
Atomization enthalpy at 298.15 K (kcal/mol): -2007.0800063921
Atomization free energy at 298.15 K (kcal/mol): -1839.1786782801