Molecule SMILES: COc1cnoc1N
Rotational constants A, B, C (GHz): 3.36486, 1.91196, 1.29645
Dipole moment mu (Debye): 3.3957
Isotropic polarizability alpha (Bohr^3): 60.85
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 905.9868
Zero-point vibrational energy (Hartree): 0.107063
Internal energy at 0 K (Hartree): -415.831788
Internal energy at 298.15 K (Hartree): -415.824067
Enthalpy at 298.15 K (Hartree): -415.823123
Free energy at 298.15 K (Hartree): -415.864386
Heat capacity at 298.15 K (cal/mol K): 27.386
Atomization energy at 0 K (kcal/mol): -1346.7485206381
Atomization energy at 298.15 K (kcal/mol): -1354.3457721011
Atomization enthalpy at 298.15 K (kcal/mol): -1362.0503276031
Atomization free energy at 298.15 K (kcal/mol): -1252.945965282