Molecule SMILES: Cc1cncn1C2CC2
Rotational constants A, B, C (GHz): 2.86701, 1.46645, 1.03141
Dipole moment mu (Debye): 4.1173
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1168.8044
Zero-point vibrational energy (Hartree): 0.16102
Internal energy at 0 K (Hartree): -382.097371
Internal energy at 298.15 K (Hartree): -382.089076
Enthalpy at 298.15 K (Hartree): -382.088132
Free energy at 298.15 K (Hartree): -382.130584
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1882.222658135
Atomization energy at 298.15 K (kcal/mol): -1893.904365679
Atomization enthalpy at 298.15 K (kcal/mol): -1904.573273697
Atomization free energy at 298.15 K (kcal/mol): -1753.449026209