Molecule SMILES: CC(=O)C1CC=C(C)C1
Rotational constants A, B, C (GHz): 3.65063, 0.97516, 0.84769
Dipole moment mu (Debye): 2.4212
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1438.9776
Zero-point vibrational energy (Hartree): 0.181205
Internal energy at 0 K (Hartree): -387.137318
Internal energy at 298.15 K (Hartree): -387.127597
Enthalpy at 298.15 K (Hartree): -387.126653
Free energy at 298.15 K (Hartree): -387.17285
Heat capacity at 298.15 K (cal/mol K): 35.284
Atomization energy at 0 K (kcal/mol): -2067.822250083
Atomization energy at 298.15 K (kcal/mol): -2080.38686279
Atomization enthalpy at 298.15 K (kcal/mol): -2092.241762818
Atomization free energy at 298.15 K (kcal/mol): -1927.493039922