Molecule SMILES: CC1OCCCC=C1
Rotational constants A, B, C (GHz): 3.27256, 1.81349, 1.2505
Dipole moment mu (Debye): 1.174
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1017.2846
Zero-point vibrational energy (Hartree): 0.178177
Internal energy at 0 K (Hartree): -349.011742
Internal energy at 298.15 K (Hartree): -349.003803
Enthalpy at 298.15 K (Hartree): -349.002859
Free energy at 298.15 K (Hartree): -349.044403
Heat capacity at 298.15 K (cal/mol K): 30.528
Atomization energy at 0 K (kcal/mol): -1892.8702308471
Atomization energy at 298.15 K (kcal/mol): -1905.663884339
Atomization enthalpy at 298.15 K (kcal/mol): -1916.926415871
Atomization free energy at 298.15 K (kcal/mol): -1759.866560752