Molecule SMILES: CC1CCC2=C1COC2
Rotational constants A, B, C (GHz): 2.72168, 1.45419, 1.00702
Dipole moment mu (Debye): 1.9137
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1219.7396
Zero-point vibrational energy (Hartree): 0.184373
Internal energy at 0 K (Hartree): -387.109639
Internal energy at 298.15 K (Hartree): -387.10122
Enthalpy at 298.15 K (Hartree): -387.100276
Free energy at 298.15 K (Hartree): -387.142793
Heat capacity at 298.15 K (cal/mol K): 31.971
Atomization energy at 0 K (kcal/mol): -2050.4534284721
Atomization energy at 298.15 K (kcal/mol): -2063.8350578971
Atomization enthalpy at 298.15 K (kcal/mol): -2075.689957925
Atomization free energy at 298.15 K (kcal/mol): -1908.6320019091