Molecule SMILES: CC1(COC(=O)C=C1)C
Rotational constants A, B, C (GHz): 3.32349, 1.22101, 1.11986
Dipole moment mu (Debye): 4.9455
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1164.4046
Zero-point vibrational energy (Hartree): 0.159059
Internal energy at 0 K (Hartree): -423.080042
Internal energy at 298.15 K (Hartree): -423.0714
Enthalpy at 298.15 K (Hartree): -423.070456
Free energy at 298.15 K (Hartree): -423.112946
Heat capacity at 298.15 K (cal/mol K): 33.149
Atomization energy at 0 K (kcal/mol): -1895.5478117501
Atomization energy at 298.15 K (kcal/mol): -1907.011773671
Atomization enthalpy at 298.15 K (kcal/mol): -1917.680681689
Atomization free energy at 298.15 K (kcal/mol): -1766.6844460371