Molecule SMILES: CCOc1ccnn1C
Rotational constants A, B, C (GHz): 2.97823, 1.22735, 0.94631
Dipole moment mu (Debye): 3.1311
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1281.7241
Zero-point vibrational energy (Hartree): 0.159644
Internal energy at 0 K (Hartree): -419.224079
Internal energy at 298.15 K (Hartree): -419.214777
Enthalpy at 298.15 K (Hartree): -419.213833
Free energy at 298.15 K (Hartree): -419.25936
Heat capacity at 298.15 K (cal/mol K): 32.923
Atomization energy at 0 K (kcal/mol): -1825.0572157441
Atomization energy at 298.15 K (kcal/mol): -1836.1063942161
Atomization enthalpy at 298.15 K (kcal/mol): -1846.775302234
Atomization free energy at 298.15 K (kcal/mol): -1697.3252487581