Molecule SMILES: CCNc1ccn[nH]1
Rotational constants A, B, C (GHz): 7.29825, 1.08978, 0.96107
Dipole moment mu (Debye): 3.6891
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1200.1967
Zero-point vibrational energy (Hartree): 0.144335
Internal energy at 0 K (Hartree): -360.058646
Internal energy at 298.15 K (Hartree): -360.050699
Enthalpy at 298.15 K (Hartree): -360.049755
Free energy at 298.15 K (Hartree): -360.091409
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1613.166251714
Atomization energy at 298.15 K (kcal/mol): -1623.2879718841
Atomization enthalpy at 298.15 K (kcal/mol): -1632.771515401
Atomization free energy at 298.15 K (kcal/mol): -1499.61473311