Molecule SMILES: CC1C(=O)CC=CC1=O
Rotational constants A, B, C (GHz): 2.25039, 1.62793, 1.19832
Dipole moment mu (Debye): 3.5349
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1072.8782
Zero-point vibrational energy (Hartree): 0.135675
Internal energy at 0 K (Hartree): -421.88338
Internal energy at 298.15 K (Hartree): -421.875032
Enthalpy at 298.15 K (Hartree): -421.874088
Free energy at 298.15 K (Hartree): -421.916718
Heat capacity at 298.15 K (cal/mol K): 30.891
Atomization energy at 0 K (kcal/mol): -1772.4832567061
Atomization energy at 298.15 K (kcal/mol): -1782.354600785
Atomization enthalpy at 298.15 K (kcal/mol): -1791.837516793
Atomization free energy at 298.15 K (kcal/mol): -1657.263191671