Molecule SMILES: C1CC2OCCC1C=C2
Rotational constants A, B, C (GHz): 2.13466, 2.0212, 1.73223
Dipole moment mu (Debye): 1.4263
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 957.3568
Zero-point vibrational energy (Hartree): 0.18709
Internal energy at 0 K (Hartree): -387.102456
Internal energy at 298.15 K (Hartree): -387.095265
Enthalpy at 298.15 K (Hartree): -387.09432
Free energy at 298.15 K (Hartree): -387.133747
Heat capacity at 298.15 K (cal/mol K): 30.045
Atomization energy at 0 K (kcal/mol): -2045.9460313251
Atomization energy at 298.15 K (kcal/mol): -2060.098241802
Atomization enthalpy at 298.15 K (kcal/mol): -2071.952514321
Atomization free energy at 298.15 K (kcal/mol): -1902.955555495