Molecule SMILES: CC1=CC(=O)C2(C)OC12
Rotational constants A, B, C (GHz): 2.7616, 1.51804, 1.10553
Dipole moment mu (Debye): 3.8241
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1118.2998
Zero-point vibrational energy (Hartree): 0.134194
Internal energy at 0 K (Hartree): -421.844963
Internal energy at 298.15 K (Hartree): -421.836397
Enthalpy at 298.15 K (Hartree): -421.835452
Free energy at 298.15 K (Hartree): -421.877945
Heat capacity at 298.15 K (cal/mol K): 31.792
Atomization energy at 0 K (kcal/mol): -1748.3762434531
Atomization energy at 298.15 K (kcal/mol): -1758.11079057
Atomization enthalpy at 298.15 K (kcal/mol): -1767.593079069
Atomization free energy at 298.15 K (kcal/mol): -1632.932785214