Molecule SMILES: CC1=CC2(C)CC2C1=O
Rotational constants A, B, C (GHz): 2.84491, 1.40603, 1.09609
Dipole moment mu (Debye): 3.3612
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1168.6023
Zero-point vibrational energy (Hartree): 0.158679
Internal energy at 0 K (Hartree): -385.926591
Internal energy at 298.15 K (Hartree): -385.917873
Enthalpy at 298.15 K (Hartree): -385.916928
Free energy at 298.15 K (Hartree): -385.959716
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -1935.931780954
Atomization energy at 298.15 K (kcal/mol): -1947.3486797001
Atomization enthalpy at 298.15 K (kcal/mol): -1958.016960209
Atomization free energy at 298.15 K (kcal/mol): -1807.4631184021