Molecule SMILES: CCn1ccnc1OC
Rotational constants A, B, C (GHz): 2.16355, 1.60839, 0.99825
Dipole moment mu (Debye): 2.508
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1225.3417
Zero-point vibrational energy (Hartree): 0.160023
Internal energy at 0 K (Hartree): -419.244889
Internal energy at 298.15 K (Hartree): -419.235668
Enthalpy at 298.15 K (Hartree): -419.234724
Free energy at 298.15 K (Hartree): -419.279738
Heat capacity at 298.15 K (cal/mol K): 32.897
Atomization energy at 0 K (kcal/mol): -1838.115678034
Atomization energy at 298.15 K (kcal/mol): -1849.215684735
Atomization enthalpy at 298.15 K (kcal/mol): -1859.884592753
Atomization free energy at 298.15 K (kcal/mol): -1710.11262716