Molecule SMILES: C1CC1OC1CCC=C1
Rotational constants A, B, C (GHz): 4.4482, 0.92376, 0.8152
Dipole moment mu (Debye): 0.9871
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1461.4636
Zero-point vibrational energy (Hartree): 0.182939
Internal energy at 0 K (Hartree): -387.076239
Internal energy at 298.15 K (Hartree): -387.067603
Enthalpy at 298.15 K (Hartree): -387.066659
Free energy at 298.15 K (Hartree): -387.11059
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -2029.494627872
Atomization energy at 298.15 K (kcal/mol): -2042.740087844
Atomization enthalpy at 298.15 K (kcal/mol): -2054.594987872
Atomization free energy at 298.15 K (kcal/mol): -1888.424329582