Molecule SMILES: CC1=CC(=O)CC1(C)C
Rotational constants A, B, C (GHz): 2.38092, 1.3783, 1.08853
Dipole moment mu (Debye): 4.1656
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1218.0339
Zero-point vibrational energy (Hartree): 0.181057
Internal energy at 0 K (Hartree): -387.147463
Internal energy at 298.15 K (Hartree): -387.137897
Enthalpy at 298.15 K (Hartree): -387.136953
Free energy at 298.15 K (Hartree): -387.18192
Heat capacity at 298.15 K (cal/mol K): 36.234
Atomization energy at 0 K (kcal/mol): -2074.1883288881
Atomization energy at 298.15 K (kcal/mol): -2086.8502054901
Atomization enthalpy at 298.15 K (kcal/mol): -2098.705105518
Atomization free energy at 298.15 K (kcal/mol): -1933.184546552