Molecule SMILES: OC12C3CC1=CC(=O)C23
Rotational constants A, B, C (GHz): 2.91503, 1.64942, 1.38821
Dipole moment mu (Debye): 2.8433
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0784
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 940.5664
Zero-point vibrational energy (Hartree): 0.112128
Internal energy at 0 K (Hartree): -420.540855
Internal energy at 298.15 K (Hartree): -420.533855
Enthalpy at 298.15 K (Hartree): -420.532911
Free energy at 298.15 K (Hartree): -420.57201
Heat capacity at 298.15 K (cal/mol K): 28.053
Atomization energy at 0 K (kcal/mol): -1557.8883563951
Atomization energy at 298.15 K (kcal/mol): -1566.8284771181
Atomization enthalpy at 298.15 K (kcal/mol): -1575.125401116
Atomization free energy at 298.15 K (kcal/mol): -1454.6694009851