Molecule SMILES: N#CC1C2NC3CN1C23
Rotational constants A, B, C (GHz): 3.22369, 1.60707, 1.52883
Dipole moment mu (Debye): 5.1767
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 910.8963
Zero-point vibrational energy (Hartree): 0.127109
Internal energy at 0 K (Hartree): -396.852368
Internal energy at 298.15 K (Hartree): -396.84574
Enthalpy at 298.15 K (Hartree): -396.844796
Free energy at 298.15 K (Hartree): -396.883383
Heat capacity at 298.15 K (cal/mol K): 26.485
Atomization energy at 0 K (kcal/mol): -1580.219519178
Atomization energy at 298.15 K (kcal/mol): -1590.280998484
Atomization enthalpy at 298.15 K (kcal/mol): -1599.170918487
Atomization free energy at 298.15 K (kcal/mol): -1469.814958209