Molecule SMILES: OC12CC(OCC1)C=C2
Rotational constants A, B, C (GHz): 2.682, 1.77677, 1.50129
Dipole moment mu (Debye): 1.8318
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 951.5282
Zero-point vibrational energy (Hartree): 0.161592
Internal energy at 0 K (Hartree): -423.030538
Internal energy at 298.15 K (Hartree): -423.0233
Enthalpy at 298.15 K (Hartree): -423.022356
Free energy at 298.15 K (Hartree): -423.061516
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1864.483606214
Atomization energy at 298.15 K (kcal/mol): -1876.8285907711
Atomization enthalpy at 298.15 K (kcal/mol): -1887.497498789
Atomization free energy at 298.15 K (kcal/mol): -1734.411658167