Molecule SMILES: c1c(nnnn1)N2CC2
Rotational constants A, B, C (GHz): 4.70299, 1.23997, 1.02074
Dipole moment mu (Debye): 6.1185
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1097.7174
Zero-point vibrational energy (Hartree): 0.101184
Internal energy at 0 K (Hartree): -428.962901
Internal energy at 298.15 K (Hartree): -428.955714
Enthalpy at 298.15 K (Hartree): -428.95477
Free energy at 298.15 K (Hartree): -428.995197
Heat capacity at 298.15 K (cal/mol K): 26.033
Atomization energy at 0 K (kcal/mol): -1352.371628787
Atomization energy at 298.15 K (kcal/mol): -1360.303970056
Atomization enthalpy at 298.15 K (kcal/mol): -1368.007898049
Atomization free energy at 298.15 K (kcal/mol): -1255.525654781