Molecule SMILES: OC1CCCC=CC1O
Rotational constants A, B, C (GHz): 2.28865, 1.48942, 1.04511
Dipole moment mu (Debye): 2.8737
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1200.8625
Zero-point vibrational energy (Hartree): 0.184216
Internal energy at 0 K (Hartree): -424.232868
Internal energy at 298.15 K (Hartree): -424.224048
Enthalpy at 298.15 K (Hartree): -424.223104
Free energy at 298.15 K (Hartree): -424.266288
Heat capacity at 298.15 K (cal/mol K): 34.525
Atomization energy at 0 K (kcal/mol): -1991.1048822701
Atomization energy at 298.15 K (kcal/mol): -2004.2342530771
Atomization enthalpy at 298.15 K (kcal/mol): -2016.089153105
Atomization free energy at 298.15 K (kcal/mol): -1849.194349429