Molecule SMILES: c1c(ncnn1)N2CC2
Rotational constants A, B, C (GHz): 4.64898, 1.23263, 1.01388
Dipole moment mu (Debye): 4.4737
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1119.1694
Zero-point vibrational energy (Hartree): 0.114858
Internal energy at 0 K (Hartree): -412.969797
Internal energy at 298.15 K (Hartree): -412.96272
Enthalpy at 298.15 K (Hartree): -412.961776
Free energy at 298.15 K (Hartree): -413.00188
Heat capacity at 298.15 K (cal/mol K): 26.115
Atomization energy at 0 K (kcal/mol): -1505.303102195
Atomization energy at 298.15 K (kcal/mol): -1514.193649707
Atomization enthalpy at 298.15 K (kcal/mol): -1522.490573705
Atomization free energy at 298.15 K (kcal/mol): -1401.9460948051