Molecule SMILES: C1CC2(COCC=C2)O1
Rotational constants A, B, C (GHz): 3.57538, 1.30134, 1.15183
Dipole moment mu (Debye): 2.5493
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1122.0891
Zero-point vibrational energy (Hartree): 0.160419
Internal energy at 0 K (Hartree): -423.007929
Internal energy at 298.15 K (Hartree): -423.000114
Enthalpy at 298.15 K (Hartree): -422.99917
Free energy at 298.15 K (Hartree): -423.040614
Heat capacity at 298.15 K (cal/mol K): 30.052
Atomization energy at 0 K (kcal/mol): -1850.2962552331
Atomization energy at 298.15 K (kcal/mol): -1862.279167097
Atomization enthalpy at 298.15 K (kcal/mol): -1872.948075115
Atomization free energy at 298.15 K (kcal/mol): -1721.295465049