Molecule SMILES: CCOc1conc1N
Rotational constants A, B, C (GHz): 3.32108, 1.0614, 0.81322
Dipole moment mu (Debye): 4.0601
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1380.1866
Zero-point vibrational energy (Hartree): 0.13575
Internal energy at 0 K (Hartree): -455.127887
Internal energy at 298.15 K (Hartree): -455.119016
Enthalpy at 298.15 K (Hartree): -455.118072
Free energy at 298.15 K (Hartree): -455.161961
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -1628.3626371671
Atomization energy at 298.15 K (kcal/mol): -1637.904539021
Atomization enthalpy at 298.15 K (kcal/mol): -1647.387455029
Atomization free energy at 298.15 K (kcal/mol): -1512.9882049181