Molecule SMILES: CC1C=CC(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.20545, 1.64824, 1.22628
Dipole moment mu (Debye): 3.4126
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1127.084
Zero-point vibrational energy (Hartree): 0.181651
Internal energy at 0 K (Hartree): -387.138872
Internal energy at 298.15 K (Hartree): -387.129512
Enthalpy at 298.15 K (Hartree): -387.128568
Free energy at 298.15 K (Hartree): -387.172895
Heat capacity at 298.15 K (cal/mol K): 35.818
Atomization energy at 0 K (kcal/mol): -2068.797399069
Atomization energy at 298.15 K (kcal/mol): -2081.588542525
Atomization enthalpy at 298.15 K (kcal/mol): -2093.443442553
Atomization free energy at 298.15 K (kcal/mol): -1927.521277827