Molecule SMILES: CC1C(C)C(C)=CC1=O
Rotational constants A, B, C (GHz): 2.31156, 1.49466, 0.99432
Dipole moment mu (Debye): 4.0031
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1249.7341
Zero-point vibrational energy (Hartree): 0.181739
Internal energy at 0 K (Hartree): -387.14635
Internal energy at 298.15 K (Hartree): -387.136818
Enthalpy at 298.15 K (Hartree): -387.135873
Free energy at 298.15 K (Hartree): -387.180612
Heat capacity at 298.15 K (cal/mol K): 35.72
Atomization energy at 0 K (kcal/mol): -2073.489911371
Atomization energy at 298.15 K (kcal/mol): -2086.1731232791
Atomization enthalpy at 298.15 K (kcal/mol): -2098.027395798
Atomization free energy at 298.15 K (kcal/mol): -1932.3637647801