Molecule SMILES: CCn1nc(nn1)OC
Rotational constants A, B, C (GHz): 5.11978, 0.94325, 0.84632
Dipole moment mu (Debye): 1.325
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1389.0735
Zero-point vibrational energy (Hartree): 0.13649
Internal energy at 0 K (Hartree): -451.311702
Internal energy at 298.15 K (Hartree): -451.302882
Enthalpy at 298.15 K (Hartree): -451.301938
Free energy at 298.15 K (Hartree): -451.346195
Heat capacity at 298.15 K (cal/mol K): 30.552
Atomization energy at 0 K (kcal/mol): -1582.833094163
Atomization energy at 298.15 K (kcal/mol): -1592.406371467
Atomization enthalpy at 298.15 K (kcal/mol): -1601.889287475
Atomization free energy at 298.15 K (kcal/mol): -1467.361398019