Molecule SMILES: COC=Nc1ccn[nH]1
Rotational constants A, B, C (GHz): 7.11596, 0.73186, 0.6676
Dipole moment mu (Debye): 4.6258
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1619.4652
Zero-point vibrational energy (Hartree): 0.125163
Internal energy at 0 K (Hartree): -434.080565
Internal energy at 298.15 K (Hartree): -434.07187
Enthalpy at 298.15 K (Hartree): -434.070926
Free energy at 298.15 K (Hartree): -434.116106
Heat capacity at 298.15 K (cal/mol K): 29.809
Atomization energy at 0 K (kcal/mol): -1586.739337688
Atomization energy at 298.15 K (kcal/mol): -1595.5031283821
Atomization enthalpy at 298.15 K (kcal/mol): -1604.393048385
Atomization free energy at 298.15 K (kcal/mol): -1478.918858781