Molecule SMILES: N#CC12CNC1C1NC21
Rotational constants A, B, C (GHz): 2.9206, 1.61611, 1.30647
Dipole moment mu (Debye): 2.9767
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 977.0111
Zero-point vibrational energy (Hartree): 0.126375
Internal energy at 0 K (Hartree): -396.850531
Internal energy at 298.15 K (Hartree): -396.843467
Enthalpy at 298.15 K (Hartree): -396.842523
Free energy at 298.15 K (Hartree): -396.881912
Heat capacity at 298.15 K (cal/mol K): 28.046
Atomization energy at 0 K (kcal/mol): -1579.066785145
Atomization energy at 298.15 K (kcal/mol): -1588.854670527
Atomization enthalpy at 298.15 K (kcal/mol): -1597.74459053
Atomization free energy at 298.15 K (kcal/mol): -1468.89189247