Molecule SMILES: CNc1cc(co1)N
Rotational constants A, B, C (GHz): 6.71413, 1.25367, 1.07727
Dipole moment mu (Debye): 1.0743
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.1654
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1082.6263
Zero-point vibrational energy (Hartree): 0.131481
Internal energy at 0 K (Hartree): -379.933297
Internal energy at 298.15 K (Hartree): -379.925141
Enthalpy at 298.15 K (Hartree): -379.924197
Free energy at 298.15 K (Hartree): -379.965897
Heat capacity at 298.15 K (cal/mol K): 30
Atomization energy at 0 K (kcal/mol): -1546.779564568
Atomization energy at 298.15 K (kcal/mol): -1555.881582613
Atomization enthalpy at 298.15 K (kcal/mol): -1564.772130125
Atomization free energy at 298.15 K (kcal/mol): -1439.86332613