Molecule SMILES: N#CC12C3C=CC1CN23
Rotational constants A, B, C (GHz): 3.37527, 1.50289, 1.42691
Dipole moment mu (Debye): 4.5743
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 942.2992
Zero-point vibrational energy (Hartree): 0.114927
Internal energy at 0 K (Hartree): -379.63424
Internal energy at 298.15 K (Hartree): -379.627693
Enthalpy at 298.15 K (Hartree): -379.626748
Free energy at 298.15 K (Hartree): -379.6651
Heat capacity at 298.15 K (cal/mol K): 26.241
Atomization energy at 0 K (kcal/mol): -1592.289027284
Atomization energy at 298.15 K (kcal/mol): -1601.5134095841
Atomization enthalpy at 298.15 K (kcal/mol): -1609.809706073
Atomization free energy at 298.15 K (kcal/mol): -1488.780790225