Molecule SMILES: OCC1=NC2C3CN1C23
Rotational constants A, B, C (GHz): 4.11192, 1.34197, 1.19121
Dipole moment mu (Debye): 3.3812
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1046.4023
Zero-point vibrational energy (Hartree): 0.137645
Internal energy at 0 K (Hartree): -417.95023
Internal energy at 298.15 K (Hartree): -417.943051
Enthalpy at 298.15 K (Hartree): -417.942107
Free energy at 298.15 K (Hartree): -417.981916
Heat capacity at 298.15 K (cal/mol K): 28.17
Atomization energy at 0 K (kcal/mol): -1653.557123517
Atomization energy at 298.15 K (kcal/mol): -1664.1613981081
Atomization enthalpy at 298.15 K (kcal/mol): -1673.644314116
Atomization free energy at 298.15 K (kcal/mol): -1536.940223448