Molecule SMILES: Cn1ncc(n1)OC
Rotational constants A, B, C (GHz): 4.99429, 1.51833, 1.18173
Dipole moment mu (Debye): 1.5328
Isotropic polarizability alpha (Bohr^3): 64.78
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 990.0415
Zero-point vibrational energy (Hartree): 0.119795
Internal energy at 0 K (Hartree): -395.977389
Internal energy at 298.15 K (Hartree): -395.969562
Enthalpy at 298.15 K (Hartree): -395.968618
Free energy at 298.15 K (Hartree): -396.010461
Heat capacity at 298.15 K (cal/mol K): 26.756
Atomization energy at 0 K (kcal/mol): -1425.843520052
Atomization energy at 298.15 K (kcal/mol): -1434.262808305
Atomization enthalpy at 298.15 K (kcal/mol): -1442.560359812
Atomization free energy at 298.15 K (kcal/mol): -1325.600839829