Molecule SMILES: CN1C2C3NC3C12C#C
Rotational constants A, B, C (GHz): 2.81014, 1.52486, 1.22436
Dipole moment mu (Debye): 2.3109
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1057.2926
Zero-point vibrational energy (Hartree): 0.133855
Internal energy at 0 K (Hartree): -380.716371
Internal energy at 298.15 K (Hartree): -380.708084
Enthalpy at 298.15 K (Hartree): -380.70714
Free energy at 298.15 K (Hartree): -380.748931
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1643.484349049
Atomization energy at 298.15 K (kcal/mol): -1653.393971177
Atomization enthalpy at 298.15 K (kcal/mol): -1662.876887185
Atomization free energy at 298.15 K (kcal/mol): -1527.671915518