Molecule SMILES: Cc1c(nccn1)NC
Rotational constants A, B, C (GHz): 2.55367, 1.59229, 0.99373
Dipole moment mu (Debye): 2.3556
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1183.7425
Zero-point vibrational energy (Hartree): 0.149039
Internal energy at 0 K (Hartree): -398.190063
Internal energy at 298.15 K (Hartree): -398.181371
Enthalpy at 298.15 K (Hartree): -398.180426
Free energy at 298.15 K (Hartree): -398.223337
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1791.783551019
Atomization energy at 298.15 K (kcal/mol): -1802.326957237
Atomization enthalpy at 298.15 K (kcal/mol): -1812.402241741
Atomization free energy at 298.15 K (kcal/mol): -1669.425571109