Molecule SMILES: Cc1cn(cc1NC)C
Rotational constants A, B, C (GHz): 2.2752, 1.34905, 0.86242
Dipole moment mu (Debye): 1.2785
Isotropic polarizability alpha (Bohr^3): 89.34
HOMO energy (Hartree): -0.1672
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1390.7291
Zero-point vibrational energy (Hartree): 0.182429
Internal energy at 0 K (Hartree): -383.30029
Internal energy at 298.15 K (Hartree): -383.290144
Enthalpy at 298.15 K (Hartree): -383.2892
Free energy at 298.15 K (Hartree): -383.335437
Heat capacity at 298.15 K (cal/mol K): 36.697
Atomization energy at 0 K (kcal/mol): -2009.213536992
Atomization energy at 298.15 K (kcal/mol): -2021.510830865
Atomization enthalpy at 298.15 K (kcal/mol): -2033.365730893
Atomization free energy at 298.15 K (kcal/mol): -1868.2825457