Molecule SMILES: CNc1ncc(o1)OC
Rotational constants A, B, C (GHz): 4.89467, 0.94345, 0.82233
Dipole moment mu (Debye): 2.3769
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1401.5914
Zero-point vibrational energy (Hartree): 0.13582
Internal energy at 0 K (Hartree): -455.160727
Internal energy at 298.15 K (Hartree): -455.151545
Enthalpy at 298.15 K (Hartree): -455.150601
Free energy at 298.15 K (Hartree): -455.195417
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -1648.970032727
Atomization energy at 298.15 K (kcal/mol): -1658.316779282
Atomization enthalpy at 298.15 K (kcal/mol): -1667.79969529
Atomization free energy at 298.15 K (kcal/mol): -1533.982146022