Molecule SMILES: CC12CC(C1)C2OC=O
Rotational constants A, B, C (GHz): 3.2755, 1.04461, 0.9323
Dipole moment mu (Debye): 3.9463
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1311.1594
Zero-point vibrational energy (Hartree): 0.158475
Internal energy at 0 K (Hartree): -423.006279
Internal energy at 298.15 K (Hartree): -422.997719
Enthalpy at 298.15 K (Hartree): -422.996775
Free energy at 298.15 K (Hartree): -423.040389
Heat capacity at 298.15 K (cal/mol K): 31.836
Atomization energy at 0 K (kcal/mol): -1849.2608653831
Atomization energy at 298.15 K (kcal/mol): -1860.7762830421
Atomization enthalpy at 298.15 K (kcal/mol): -1871.4451910601
Atomization free energy at 298.15 K (kcal/mol): -1721.1542755241