Molecule SMILES: OC1CCCC=C1
Rotational constants A, B, C (GHz): 4.58846, 2.32032, 1.68173
Dipole moment mu (Debye): 1.762
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 761.2575
Zero-point vibrational energy (Hartree): 0.150411
Internal energy at 0 K (Hartree): -309.735245
Internal energy at 298.15 K (Hartree): -309.728618
Enthalpy at 298.15 K (Hartree): -309.727674
Free energy at 298.15 K (Hartree): -309.765479
Heat capacity at 298.15 K (cal/mol K): 25.872
Atomization energy at 0 K (kcal/mol): -1623.556545736
Atomization energy at 298.15 K (kcal/mol): -1634.507205295
Atomization enthalpy at 298.15 K (kcal/mol): -1643.991376321
Atomization free energy at 298.15 K (kcal/mol): -1511.527991475