Molecule SMILES: OC1C2C3CC3(C=O)C12
Rotational constants A, B, C (GHz): 2.76876, 1.56491, 1.20976
Dipole moment mu (Debye): 2.788
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1032.4665
Zero-point vibrational energy (Hartree): 0.135087
Internal energy at 0 K (Hartree): -421.78339
Internal energy at 298.15 K (Hartree): -421.775314
Enthalpy at 298.15 K (Hartree): -421.77437
Free energy at 298.15 K (Hartree): -421.816135
Heat capacity at 298.15 K (cal/mol K): 30.53
Atomization energy at 0 K (kcal/mol): -1709.7386317961
Atomization energy at 298.15 K (kcal/mol): -1719.780658323
Atomization enthalpy at 298.15 K (kcal/mol): -1729.263574331
Atomization free energy at 298.15 K (kcal/mol): -1594.146453924