Molecule SMILES: Cc1cn(c(c1N)C)C
Rotational constants A, B, C (GHz): 2.36533, 1.50291, 0.93957
Dipole moment mu (Debye): 1.3242
Isotropic polarizability alpha (Bohr^3): 88.37
HOMO energy (Hartree): -0.1841
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1294.8053
Zero-point vibrational energy (Hartree): 0.181657
Internal energy at 0 K (Hartree): -383.312096
Internal energy at 298.15 K (Hartree): -383.301373
Enthalpy at 298.15 K (Hartree): -383.300429
Free energy at 298.15 K (Hartree): -383.348407
Heat capacity at 298.15 K (cal/mol K): 37.776
Atomization energy at 0 K (kcal/mol): -2016.621908246
Atomization energy at 298.15 K (kcal/mol): -2028.5571294261
Atomization enthalpy at 298.15 K (kcal/mol): -2040.412029454
Atomization free energy at 298.15 K (kcal/mol): -1876.4213374301