Molecule SMILES: N#CC12NC1CC1NC21
Rotational constants A, B, C (GHz): 3.31912, 1.43522, 1.24323
Dipole moment mu (Debye): 3.5748
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1015.2944
Zero-point vibrational energy (Hartree): 0.126936
Internal energy at 0 K (Hartree): -396.891047
Internal energy at 298.15 K (Hartree): -396.884051
Enthalpy at 298.15 K (Hartree): -396.883107
Free energy at 298.15 K (Hartree): -396.92237
Heat capacity at 298.15 K (cal/mol K): 27.839
Atomization energy at 0 K (kcal/mol): -1604.490939789
Atomization energy at 298.15 K (kcal/mol): -1614.321495783
Atomization enthalpy at 298.15 K (kcal/mol): -1623.211415786
Atomization free energy at 298.15 K (kcal/mol): -1494.279651592