Molecule SMILES: N#CCNC12CC1CC2
Rotational constants A, B, C (GHz): 5.15941, 0.78387, 0.74963
Dipole moment mu (Debye): 4.102
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1524.7107
Zero-point vibrational energy (Hartree): 0.160005
Internal energy at 0 K (Hartree): -382.041151
Internal energy at 298.15 K (Hartree): -382.032492
Enthalpy at 298.15 K (Hartree): -382.031548
Free energy at 298.15 K (Hartree): -382.075316
Heat capacity at 298.15 K (cal/mol K): 32.221
Atomization energy at 0 K (kcal/mol): -1846.944102155
Atomization energy at 298.15 K (kcal/mol): -1858.397396423
Atomization enthalpy at 298.15 K (kcal/mol): -1869.066304441
Atomization free energy at 298.15 K (kcal/mol): -1718.767858797