Molecule SMILES: CC1C2C=CCC(=O)C12
Rotational constants A, B, C (GHz): 2.20968, 1.71088, 1.34497
Dipole moment mu (Debye): 3.1234
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1049.3881
Zero-point vibrational energy (Hartree): 0.160264
Internal energy at 0 K (Hartree): -385.91619
Internal energy at 298.15 K (Hartree): -385.908123
Enthalpy at 298.15 K (Hartree): -385.907178
Free energy at 298.15 K (Hartree): -385.948796
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1929.405059845
Atomization energy at 298.15 K (kcal/mol): -1941.2304669501
Atomization enthalpy at 298.15 K (kcal/mol): -1951.898747459
Atomization free energy at 298.15 K (kcal/mol): -1800.6107201221