Molecule SMILES: C1NC1C#CC1CN1
Rotational constants A, B, C (GHz): 7.03674, 0.81195, 0.80782
Dipole moment mu (Debye): 2.1101
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1430.9986
Zero-point vibrational energy (Hartree): 0.13153
Internal energy at 0 K (Hartree): -342.692151
Internal energy at 298.15 K (Hartree): -342.684197
Enthalpy at 298.15 K (Hartree): -342.683253
Free energy at 298.15 K (Hartree): -342.726303
Heat capacity at 298.15 K (cal/mol K): 28.088
Atomization energy at 0 K (kcal/mol): -1532.134132017
Atomization energy at 298.15 K (kcal/mol): -1541.363534389
Atomization enthalpy at 298.15 K (kcal/mol): -1550.254081901
Atomization free energy at 298.15 K (kcal/mol): -1426.447811219