Molecule SMILES: N#CC12CC3NC3C1N2
Rotational constants A, B, C (GHz): 4.22396, 1.30192, 1.15954
Dipole moment mu (Debye): 6.2273
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1040.3766
Zero-point vibrational energy (Hartree): 0.127511
Internal energy at 0 K (Hartree): -396.89873
Internal energy at 298.15 K (Hartree): -396.891837
Enthalpy at 298.15 K (Hartree): -396.890893
Free energy at 298.15 K (Hartree): -396.92995
Heat capacity at 298.15 K (cal/mol K): 27.471
Atomization energy at 0 K (kcal/mol): -1609.312091436
Atomization energy at 298.15 K (kcal/mol): -1619.207280857
Atomization enthalpy at 298.15 K (kcal/mol): -1628.09720086
Atomization free energy at 298.15 K (kcal/mol): -1499.036169812