Molecule SMILES: CC(C)C1CC=CC1=O
Rotational constants A, B, C (GHz): 2.4927, 1.40136, 0.94058
Dipole moment mu (Debye): 3.3386
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1278.3392
Zero-point vibrational energy (Hartree): 0.182324
Internal energy at 0 K (Hartree): -387.137187
Internal energy at 298.15 K (Hartree): -387.128024
Enthalpy at 298.15 K (Hartree): -387.12708
Free energy at 298.15 K (Hartree): -387.171452
Heat capacity at 298.15 K (cal/mol K): 34.638
Atomization energy at 0 K (kcal/mol): -2067.740046404
Atomization energy at 298.15 K (kcal/mol): -2080.6548091331
Atomization enthalpy at 298.15 K (kcal/mol): -2092.509709161
Atomization free energy at 298.15 K (kcal/mol): -1926.6157823401