Molecule SMILES: CNc1cc[nH]c1
Rotational constants A, B, C (GHz): 7.25818, 1.95273, 1.55954
Dipole moment mu (Debye): 1.3933
Isotropic polarizability alpha (Bohr^3): 63.62
HOMO energy (Hartree): -0.1704
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 778.171
Zero-point vibrational energy (Hartree): 0.127208
Internal energy at 0 K (Hartree): -304.720708
Internal energy at 298.15 K (Hartree): -304.713909
Enthalpy at 298.15 K (Hartree): -304.712965
Free energy at 298.15 K (Hartree): -304.751168
Heat capacity at 298.15 K (cal/mol K): 25.578
Atomization energy at 0 K (kcal/mol): -1453.901957478
Atomization energy at 298.15 K (kcal/mol): -1462.966952492
Atomization enthalpy at 298.15 K (kcal/mol): -1471.265131508
Atomization free energy at 298.15 K (kcal/mol): -1355.025991857