Molecule SMILES: CC1C2C=C(C)C1C2=O
Rotational constants A, B, C (GHz): 2.00696, 1.84333, 1.25021
Dipole moment mu (Debye): 2.6803
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1092.9531
Zero-point vibrational energy (Hartree): 0.158731
Internal energy at 0 K (Hartree): -385.891174
Internal energy at 298.15 K (Hartree): -385.882786
Enthalpy at 298.15 K (Hartree): -385.881842
Free energy at 298.15 K (Hartree): -385.923827
Heat capacity at 298.15 K (cal/mol K): 32.463
Atomization energy at 0 K (kcal/mol): -1913.707294701
Atomization energy at 298.15 K (kcal/mol): -1925.3312714171
Atomization enthalpy at 298.15 K (kcal/mol): -1936.000179435
Atomization free energy at 298.15 K (kcal/mol): -1784.9424479011