Molecule SMILES: CC1(O)C2C=CC1C2=O
Rotational constants A, B, C (GHz): 2.51878, 1.8966, 1.39385
Dipole moment mu (Debye): 3.5396
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 956.8706
Zero-point vibrational energy (Hartree): 0.134705
Internal energy at 0 K (Hartree): -421.813097
Internal energy at 298.15 K (Hartree): -421.805199
Enthalpy at 298.15 K (Hartree): -421.804254
Free energy at 298.15 K (Hartree): -421.844817
Heat capacity at 298.15 K (cal/mol K): 31.586
Atomization energy at 0 K (kcal/mol): -1728.3800416591
Atomization energy at 298.15 K (kcal/mol): -1738.5337647881
Atomization enthalpy at 298.15 K (kcal/mol): -1748.016053287
Atomization free energy at 298.15 K (kcal/mol): -1612.144667062