Molecule SMILES: CC1(CC(=O)CC=C1)C
Rotational constants A, B, C (GHz): 2.45601, 1.42625, 1.14291
Dipole moment mu (Debye): 2.7393
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1176.4855
Zero-point vibrational energy (Hartree): 0.181854
Internal energy at 0 K (Hartree): -387.135348
Internal energy at 298.15 K (Hartree): -387.126305
Enthalpy at 298.15 K (Hartree): -387.125361
Free energy at 298.15 K (Hartree): -387.168803
Heat capacity at 298.15 K (cal/mol K): 35.154
Atomization energy at 0 K (kcal/mol): -2066.5860573531
Atomization energy at 298.15 K (kcal/mol): -2079.5761211621
Atomization enthalpy at 298.15 K (kcal/mol): -2091.43102119
Atomization free energy at 298.15 K (kcal/mol): -1924.9535109991