Molecule SMILES: CN(C)Cc1[nH]ncn1
Rotational constants A, B, C (GHz): 4.31268, 0.94511, 0.90725
Dipole moment mu (Debye): 3.4873
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1358.349
Zero-point vibrational energy (Hartree): 0.16135
Internal energy at 0 K (Hartree): -415.401623
Internal energy at 298.15 K (Hartree): -415.392898
Enthalpy at 298.15 K (Hartree): -415.391954
Free energy at 298.15 K (Hartree): -415.435546
Heat capacity at 298.15 K (cal/mol K): 31.763
Atomization energy at 0 K (kcal/mol): -1775.592563801
Atomization energy at 298.15 K (kcal/mol): -1787.003187457
Atomization enthalpy at 298.15 K (kcal/mol): -1797.672095475
Atomization free energy at 298.15 K (kcal/mol): -1646.648249427