Molecule SMILES: CN1CC1(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.44822, 1.3537, 1.0948
Dipole moment mu (Debye): 0.7998
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1215.7687
Zero-point vibrational energy (Hartree): 0.168845
Internal energy at 0 K (Hartree): -365.932189
Internal energy at 298.15 K (Hartree): -365.922796
Enthalpy at 298.15 K (Hartree): -365.921851
Free energy at 298.15 K (Hartree): -365.966133
Heat capacity at 298.15 K (cal/mol K): 35.806
Atomization energy at 0 K (kcal/mol): -1927.173637841
Atomization energy at 298.15 K (kcal/mol): -1939.0555207561
Atomization enthalpy at 298.15 K (kcal/mol): -1950.31679727
Atomization free energy at 298.15 K (kcal/mol): -1792.481341027