Molecule SMILES: CN(C)Cc1nc[nH]n1
Rotational constants A, B, C (GHz): 4.24872, 0.97329, 0.85172
Dipole moment mu (Debye): 2.3815
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1383.3293
Zero-point vibrational energy (Hartree): 0.160865
Internal energy at 0 K (Hartree): -415.396576
Internal energy at 298.15 K (Hartree): -415.387709
Enthalpy at 298.15 K (Hartree): -415.386765
Free energy at 298.15 K (Hartree): -415.431344
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -1772.425525878
Atomization energy at 298.15 K (kcal/mol): -1783.747043256
Atomization enthalpy at 298.15 K (kcal/mol): -1794.415951274
Atomization free energy at 298.15 K (kcal/mol): -1644.0114566091