Molecule SMILES: C1CC2(CO1)OCC=C2
Rotational constants A, B, C (GHz): 3.79119, 1.23953, 1.20202
Dipole moment mu (Debye): 2.3611
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1107.2687
Zero-point vibrational energy (Hartree): 0.16059
Internal energy at 0 K (Hartree): -423.032328
Internal energy at 298.15 K (Hartree): -423.024505
Enthalpy at 298.15 K (Hartree): -423.023561
Free energy at 298.15 K (Hartree): -423.065709
Heat capacity at 298.15 K (cal/mol K): 29.735
Atomization energy at 0 K (kcal/mol): -1865.6068473241
Atomization energy at 298.15 K (kcal/mol): -1877.584739116
Atomization enthalpy at 298.15 K (kcal/mol): -1888.253647134
Atomization free energy at 298.15 K (kcal/mol): -1737.0428034041