Molecule SMILES: CCOc1cn(nn1)C
Rotational constants A, B, C (GHz): 6.83831, 0.80515, 0.73024
Dipole moment mu (Debye): 2.8987
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1568.5914
Zero-point vibrational energy (Hartree): 0.147467
Internal energy at 0 K (Hartree): -435.264027
Internal energy at 298.15 K (Hartree): -435.254877
Enthalpy at 298.15 K (Hartree): -435.253932
Free energy at 298.15 K (Hartree): -435.298846
Heat capacity at 298.15 K (cal/mol K): 32.041
Atomization energy at 0 K (kcal/mol): -1701.520773932
Atomization energy at 298.15 K (kcal/mol): -1711.7761535191
Atomization enthalpy at 298.15 K (kcal/mol): -1721.851438023
Atomization free energy at 298.15 K (kcal/mol): -1579.8762717551