Molecule SMILES: COc1ncccn1
Rotational constants A, B, C (GHz): 5.34171, 1.71868, 1.31102
Dipole moment mu (Debye): 1.9838
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 890.4108
Zero-point vibrational energy (Hartree): 0.10966
Internal energy at 0 K (Hartree): -378.777438
Internal energy at 298.15 K (Hartree): -378.770812
Enthalpy at 298.15 K (Hartree): -378.769867
Free energy at 298.15 K (Hartree): -378.808371
Heat capacity at 298.15 K (cal/mol K): 24.159
Atomization energy at 0 K (kcal/mol): -1449.319259251
Atomization energy at 298.15 K (kcal/mol): -1457.604260578
Atomization enthalpy at 298.15 K (kcal/mol): -1465.308188571
Atomization free energy at 298.15 K (kcal/mol): -1354.727925082