Molecule SMILES: c1c([nH]nn1)N2CC2
Rotational constants A, B, C (GHz): 6.27731, 1.51682, 1.29687
Dipole moment mu (Debye): 5.1698
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 899.4067
Zero-point vibrational energy (Hartree): 0.10961
Internal energy at 0 K (Hartree): -374.862572
Internal energy at 298.15 K (Hartree): -374.856069
Enthalpy at 298.15 K (Hartree): -374.855125
Free energy at 298.15 K (Hartree): -374.893822
Heat capacity at 298.15 K (cal/mol K): 23.914
Atomization energy at 0 K (kcal/mol): -1341.866500618
Atomization energy at 298.15 K (kcal/mol): -1350.228058043
Atomization enthalpy at 298.15 K (kcal/mol): -1357.932613545
Atomization free energy at 298.15 K (kcal/mol): -1247.113896636