Molecule SMILES: CCOc1ncn(n1)C
Rotational constants A, B, C (GHz): 6.3692, 0.83562, 0.7491
Dipole moment mu (Debye): 2.464
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1536.6427
Zero-point vibrational energy (Hartree): 0.148309
Internal energy at 0 K (Hartree): -435.293885
Internal energy at 298.15 K (Hartree): -435.284816
Enthalpy at 298.15 K (Hartree): -435.283872
Free energy at 298.15 K (Hartree): -435.328583
Heat capacity at 298.15 K (cal/mol K): 31.644
Atomization energy at 0 K (kcal/mol): -1720.256937654
Atomization energy at 298.15 K (kcal/mol): -1730.56314547
Atomization enthalpy at 298.15 K (kcal/mol): -1740.639057483
Atomization free energy at 298.15 K (kcal/mol): -1598.5365068881