Molecule SMILES: OCCC#CCC1CN1
Rotational constants A, B, C (GHz): 6.31543, 0.46786, 0.45971
Dipole moment mu (Debye): 2.266
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 2380.4635
Zero-point vibrational energy (Hartree): 0.169832
Internal energy at 0 K (Hartree): -403.085643
Internal energy at 298.15 K (Hartree): -403.075242
Enthalpy at 298.15 K (Hartree): -403.074298
Free energy at 298.15 K (Hartree): -403.123751
Heat capacity at 298.15 K (cal/mol K): 35.915
Atomization energy at 0 K (kcal/mol): -1886.7915511641
Atomization energy at 298.15 K (kcal/mol): -1898.040277498
Atomization enthalpy at 298.15 K (kcal/mol): -1909.302181521
Atomization free energy at 298.15 K (kcal/mol): -1754.4561781541