Molecule SMILES: OCC(O)C1=NC=CN1
Rotational constants A, B, C (GHz): 4.11869, 0.99626, 0.87335
Dipole moment mu (Debye): 3.7994
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1304.315
Zero-point vibrational energy (Hartree): 0.137687
Internal energy at 0 K (Hartree): -455.176084
Internal energy at 298.15 K (Hartree): -455.167692
Enthalpy at 298.15 K (Hartree): -455.166747
Free energy at 298.15 K (Hartree): -455.20982
Heat capacity at 298.15 K (cal/mol K): 31.179
Atomization energy at 0 K (kcal/mol): -1658.6066884401
Atomization energy at 298.15 K (kcal/mol): -1668.449167105
Atomization enthalpy at 298.15 K (kcal/mol): -1677.931455604
Atomization free energy at 298.15 K (kcal/mol): -1543.020158149