Molecule SMILES: CC12CC1(CO)OC2
Rotational constants A, B, C (GHz): 3.50334, 1.59915, 1.3636
Dipole moment mu (Debye): 2.292
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 973.256
Zero-point vibrational energy (Hartree): 0.152614
Internal energy at 0 K (Hartree): -384.895382
Internal energy at 298.15 K (Hartree): -384.887074
Enthalpy at 298.15 K (Hartree): -384.88613
Free energy at 298.15 K (Hartree): -384.928204
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -1683.520050758
Atomization energy at 298.15 K (kcal/mol): -1694.304420432
Atomization enthalpy at 298.15 K (kcal/mol): -1704.380959954
Atomization free energy at 298.15 K (kcal/mol): -1563.7323477121