Molecule SMILES: CCOc1cnc([nH]1)C
Rotational constants A, B, C (GHz): 4.28631, 0.92418, 0.83955
Dipole moment mu (Debye): 3.566
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1442.76
Zero-point vibrational energy (Hartree): 0.159087
Internal energy at 0 K (Hartree): -419.245869
Internal energy at 298.15 K (Hartree): -419.236459
Enthalpy at 298.15 K (Hartree): -419.235515
Free energy at 298.15 K (Hartree): -419.281347
Heat capacity at 298.15 K (cal/mol K): 33.626
Atomization energy at 0 K (kcal/mol): -1838.7306368541
Atomization energy at 298.15 K (kcal/mol): -1849.7120443541
Atomization enthalpy at 298.15 K (kcal/mol): -1860.380952372
Atomization free energy at 298.15 K (kcal/mol): -1711.1222891411