Molecule SMILES: CC12CCC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.34691, 1.46256, 1.33191
Dipole moment mu (Debye): 2.7198
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1084.3937
Zero-point vibrational energy (Hartree): 0.158924
Internal energy at 0 K (Hartree): -423.050186
Internal energy at 298.15 K (Hartree): -423.041608
Enthalpy at 298.15 K (Hartree): -423.040664
Free energy at 298.15 K (Hartree): -423.083054
Heat capacity at 298.15 K (cal/mol K): 33.176
Atomization energy at 0 K (kcal/mol): -1876.8129030461
Atomization energy at 298.15 K (kcal/mol): -1888.3170255431
Atomization enthalpy at 298.15 K (kcal/mol): -1898.985933561
Atomization free energy at 298.15 K (kcal/mol): -1747.9269470091