Molecule SMILES: c1c(nnn1C2CC2)N
Rotational constants A, B, C (GHz): 4.61648, 1.03488, 0.90796
Dipole moment mu (Debye): 4.2102
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1283.7391
Zero-point vibrational energy (Hartree): 0.137743
Internal energy at 0 K (Hartree): -414.166191
Internal energy at 298.15 K (Hartree): -414.158148
Enthalpy at 298.15 K (Hartree): -414.157203
Free energy at 298.15 K (Hartree): -414.199418
Heat capacity at 298.15 K (cal/mol K): 30.315
Atomization energy at 0 K (kcal/mol): -1628.199484827
Atomization energy at 298.15 K (kcal/mol): -1638.260964133
Atomization enthalpy at 298.15 K (kcal/mol): -1647.743252632
Atomization free energy at 298.15 K (kcal/mol): -1512.189385961