Molecule SMILES: CC1=CC(CC=O)CC1
Rotational constants A, B, C (GHz): 3.11703, 0.90264, 0.73583
Dipole moment mu (Debye): 2.9954
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1564.73
Zero-point vibrational energy (Hartree): 0.181419
Internal energy at 0 K (Hartree): -387.124157
Internal energy at 298.15 K (Hartree): -387.114625
Enthalpy at 298.15 K (Hartree): -387.113681
Free energy at 298.15 K (Hartree): -387.159534
Heat capacity at 298.15 K (cal/mol K): 34.556
Atomization energy at 0 K (kcal/mol): -2059.5636041341
Atomization energy at 298.15 K (kcal/mol): -2072.2468160421
Atomization enthalpy at 298.15 K (kcal/mol): -2084.10171607
Atomization free energy at 298.15 K (kcal/mol): -1919.1371300781