Molecule SMILES: Cc1cnc(o1)OC
Rotational constants A, B, C (GHz): 6.65257, 1.34857, 1.13726
Dipole moment mu (Debye): 0.3393
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1034.6631
Zero-point vibrational energy (Hartree): 0.118993
Internal energy at 0 K (Hartree): -399.835999
Internal energy at 298.15 K (Hartree): -399.828262
Enthalpy at 298.15 K (Hartree): -399.827318
Free energy at 298.15 K (Hartree): -399.86823
Heat capacity at 298.15 K (cal/mol K): 27.162
Atomization energy at 0 K (kcal/mol): -1497.995132381
Atomization energy at 298.15 K (kcal/mol): -1506.471523953
Atomization enthalpy at 298.15 K (kcal/mol): -1514.76907546
Atomization free energy at 298.15 K (kcal/mol): -1397.584907255