Molecule SMILES: CC1CC=C(C)C(=O)C1
Rotational constants A, B, C (GHz): 2.90803, 1.23913, 0.9059
Dipole moment mu (Debye): 3.2447
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1331.624
Zero-point vibrational energy (Hartree): 0.182457
Internal energy at 0 K (Hartree): -387.148083
Internal energy at 298.15 K (Hartree): -387.13891
Enthalpy at 298.15 K (Hartree): -387.137966
Free energy at 298.15 K (Hartree): -387.181766
Heat capacity at 298.15 K (cal/mol K): 34.823
Atomization energy at 0 K (kcal/mol): -2074.577384468
Atomization energy at 298.15 K (kcal/mol): -2087.4858721071
Atomization enthalpy at 298.15 K (kcal/mol): -2099.340772135
Atomization free energy at 298.15 K (kcal/mol): -1933.0879101661