Molecule SMILES: c1ncnc(n1)N2CC2
Rotational constants A, B, C (GHz): 4.70008, 1.26791, 1.03604
Dipole moment mu (Debye): 2.2995
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1102.3153
Zero-point vibrational energy (Hartree): 0.115989
Internal energy at 0 K (Hartree): -413.013837
Internal energy at 298.15 K (Hartree): -413.006851
Enthalpy at 298.15 K (Hartree): -413.005907
Free energy at 298.15 K (Hartree): -413.045748
Heat capacity at 298.15 K (cal/mol K): 25.666
Atomization energy at 0 K (kcal/mol): -1532.938598555
Atomization energy at 298.15 K (kcal/mol): -1541.886249386
Atomization enthalpy at 298.15 K (kcal/mol): -1550.183173384
Atomization free energy at 298.15 K (kcal/mol): -1429.473659617