Molecule SMILES: N#CC1C2NC1C2(C)C
Rotational constants A, B, C (GHz): 3.95851, 1.14286, 0.99617
Dipole moment mu (Debye): 5.973
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1220.6707
Zero-point vibrational energy (Hartree): 0.159381
Internal energy at 0 K (Hartree): -382.010821
Internal energy at 298.15 K (Hartree): -382.002223
Enthalpy at 298.15 K (Hartree): -382.001279
Free energy at 298.15 K (Hartree): -382.043748
Heat capacity at 298.15 K (cal/mol K): 32.998
Atomization energy at 0 K (kcal/mol): -1827.911754185
Atomization energy at 298.15 K (kcal/mol): -1839.403326502
Atomization enthalpy at 298.15 K (kcal/mol): -1850.07223452
Atomization free energy at 298.15 K (kcal/mol): -1698.958654685