Molecule SMILES: Cc1c(nn[nH]1)N2CC2
Rotational constants A, B, C (GHz): 3.00307, 1.39876, 1.03734
Dipole moment mu (Debye): 3.1576
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1152.5588
Zero-point vibrational energy (Hartree): 0.137296
Internal energy at 0 K (Hartree): -414.161977
Internal energy at 298.15 K (Hartree): -414.153792
Enthalpy at 298.15 K (Hartree): -414.152847
Free energy at 298.15 K (Hartree): -414.195785
Heat capacity at 298.15 K (cal/mol K): 29.791
Atomization energy at 0 K (kcal/mol): -1625.555161901
Atomization energy at 298.15 K (kcal/mol): -1635.527534929
Atomization enthalpy at 298.15 K (kcal/mol): -1645.009823428
Atomization free energy at 298.15 K (kcal/mol): -1509.9096457641