Molecule SMILES: OC1(C=O)C2CC=CC12
Rotational constants A, B, C (GHz): 3.93809, 1.19482, 1.18353
Dipole moment mu (Debye): 2.4183
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1090.0413
Zero-point vibrational energy (Hartree): 0.135773
Internal energy at 0 K (Hartree): -421.83258
Internal energy at 298.15 K (Hartree): -421.824832
Enthalpy at 298.15 K (Hartree): -421.823888
Free energy at 298.15 K (Hartree): -421.864733
Heat capacity at 298.15 K (cal/mol K): 30.169
Atomization energy at 0 K (kcal/mol): -1740.6057995061
Atomization energy at 298.15 K (kcal/mol): -1750.853648985
Atomization enthalpy at 298.15 K (kcal/mol): -1760.336564993
Atomization free energy at 298.15 K (kcal/mol): -1624.642136306