Molecule SMILES: CC1OC(=O)C2(C)CC12
Rotational constants A, B, C (GHz): 2.66678, 1.57193, 1.14792
Dipole moment mu (Debye): 4.3593
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1114.9611
Zero-point vibrational energy (Hartree): 0.159179
Internal energy at 0 K (Hartree): -423.076028
Internal energy at 298.15 K (Hartree): -423.067486
Enthalpy at 298.15 K (Hartree): -423.066542
Free energy at 298.15 K (Hartree): -423.108853
Heat capacity at 298.15 K (cal/mol K): 32.579
Atomization energy at 0 K (kcal/mol): -1893.0289906241
Atomization energy at 298.15 K (kcal/mol): -1904.555703445
Atomization enthalpy at 298.15 K (kcal/mol): -1915.224611463
Atomization free energy at 298.15 K (kcal/mol): -1764.1160517