Molecule SMILES: CCn1ncc(n1)OC
Rotational constants A, B, C (GHz): 3.38542, 1.08252, 0.87831
Dipole moment mu (Debye): 1.6378
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1349.6489
Zero-point vibrational energy (Hartree): 0.148349
Internal energy at 0 K (Hartree): -435.269088
Internal energy at 298.15 K (Hartree): -435.260088
Enthalpy at 298.15 K (Hartree): -435.259144
Free energy at 298.15 K (Hartree): -435.304236
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1704.696596981
Atomization energy at 298.15 K (kcal/mol): -1715.046102918
Atomization enthalpy at 298.15 K (kcal/mol): -1725.122014931
Atomization free energy at 298.15 K (kcal/mol): -1583.258545265