Molecule SMILES: C1CC2(C1)CC(=O)C=C2
Rotational constants A, B, C (GHz): 4.2342, 1.08867, 1.00978
Dipole moment mu (Debye): 3.7817
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1222.2863
Zero-point vibrational energy (Hartree): 0.16033
Internal energy at 0 K (Hartree): -385.918435
Internal energy at 298.15 K (Hartree): -385.910572
Enthalpy at 298.15 K (Hartree): -385.909628
Free energy at 298.15 K (Hartree): -385.951295
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1930.81381755
Atomization energy at 298.15 K (kcal/mol): -1942.767236491
Atomization enthalpy at 298.15 K (kcal/mol): -1953.436144509
Atomization free energy at 298.15 K (kcal/mol): -1802.178865113