Molecule SMILES: CN1CC2NC2C1C#C
Rotational constants A, B, C (GHz): 2.38406, 1.67645, 1.10206
Dipole moment mu (Debye): 2.2239
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1125.7811
Zero-point vibrational energy (Hartree): 0.159315
Internal energy at 0 K (Hartree): -381.99894
Internal energy at 298.15 K (Hartree): -381.990462
Enthalpy at 298.15 K (Hartree): -381.989518
Free energy at 298.15 K (Hartree): -382.031802
Heat capacity at 298.15 K (cal/mol K): 32.743
Atomization energy at 0 K (kcal/mol): -1820.456319756
Atomization energy at 298.15 K (kcal/mol): -1832.023193153
Atomization enthalpy at 298.15 K (kcal/mol): -1842.692101171
Atomization free energy at 298.15 K (kcal/mol): -1691.462432171