Molecule SMILES: CCc1cnc(n1C)O
Rotational constants A, B, C (GHz): 2.98714, 1.27287, 0.96439
Dipole moment mu (Debye): 2.4922
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1247.849
Zero-point vibrational energy (Hartree): 0.159836
Internal energy at 0 K (Hartree): -419.258538
Internal energy at 298.15 K (Hartree): -419.249137
Enthalpy at 298.15 K (Hartree): -419.248193
Free energy at 298.15 K (Hartree): -419.293207
Heat capacity at 298.15 K (cal/mol K): 33.953
Atomization energy at 0 K (kcal/mol): -1846.680548375
Atomization energy at 298.15 K (kcal/mol): -1857.6676034561
Atomization enthalpy at 298.15 K (kcal/mol): -1868.3365114741
Atomization free energy at 298.15 K (kcal/mol): -1718.564545881