Molecule SMILES: CC1C2C(C)C1C2C=O
Rotational constants A, B, C (GHz): 3.03867, 1.21358, 0.999
Dipole moment mu (Debye): 2.5744
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1260.8389
Zero-point vibrational energy (Hartree): 0.181253
Internal energy at 0 K (Hartree): -387.03961
Internal energy at 298.15 K (Hartree): -387.030205
Enthalpy at 298.15 K (Hartree): -387.029261
Free energy at 298.15 K (Hartree): -387.074807
Heat capacity at 298.15 K (cal/mol K): 34.395
Atomization energy at 0 K (kcal/mol): -2006.509600711
Atomization energy at 298.15 K (kcal/mol): -2019.2725062621
Atomization enthalpy at 298.15 K (kcal/mol): -2031.12740629
Atomization free energy at 298.15 K (kcal/mol): -1865.9701750351