Molecule SMILES: OC1CC1C#CC1CN1
Rotational constants A, B, C (GHz): 4.18428, 0.73395, 0.67145
Dipole moment mu (Debye): 0.7258
Isotropic polarizability alpha (Bohr^3): 85.0
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1676.5036
Zero-point vibrational energy (Hartree): 0.14681
Internal energy at 0 K (Hartree): -401.869782
Internal energy at 298.15 K (Hartree): -401.860462
Enthalpy at 298.15 K (Hartree): -401.859517
Free energy at 298.15 K (Hartree): -401.905701
Heat capacity at 298.15 K (cal/mol K): 33.44
Atomization energy at 0 K (kcal/mol): -1751.6794508291
Atomization energy at 298.15 K (kcal/mol): -1761.829408904
Atomization enthalpy at 298.15 K (kcal/mol): -1771.904693408
Atomization free energy at 298.15 K (kcal/mol): -1631.3414223901