Molecule SMILES: CC12OC1C=CC2=O
Rotational constants A, B, C (GHz): 2.85625, 2.7565, 1.63811
Dipole moment mu (Debye): 3.2044
Isotropic polarizability alpha (Bohr^3): 62.38
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 776.8125
Zero-point vibrational energy (Hartree): 0.106626
Internal energy at 0 K (Hartree): -382.54594
Internal energy at 298.15 K (Hartree): -382.539057
Enthalpy at 298.15 K (Hartree): -382.538112
Free energy at 298.15 K (Hartree): -382.576818
Heat capacity at 298.15 K (cal/mol K): 25.857
Atomization energy at 0 K (kcal/mol): -1464.927290608
Atomization energy at 298.15 K (kcal/mol): -1473.051649631
Atomization enthalpy at 298.15 K (kcal/mol): -1480.755577624
Atomization free energy at 298.15 K (kcal/mol): -1370.66163361