Molecule SMILES: CC1(COCC=C1)C
Rotational constants A, B, C (GHz): 3.27474, 1.7863, 1.57288
Dipole moment mu (Debye): 1.1506
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 934.084
Zero-point vibrational energy (Hartree): 0.177305
Internal energy at 0 K (Hartree): -349.017011
Internal energy at 298.15 K (Hartree): -349.008952
Enthalpy at 298.15 K (Hartree): -349.008008
Free energy at 298.15 K (Hartree): -349.048721
Heat capacity at 298.15 K (cal/mol K): 31.557
Atomization energy at 0 K (kcal/mol): -1896.1765757681
Atomization energy at 298.15 K (kcal/mol): -1908.8949281801
Atomization enthalpy at 298.15 K (kcal/mol): -1920.157459712
Atomization free energy at 298.15 K (kcal/mol): -1762.576144614