Molecule SMILES: OCC12COC1=NCC2
Rotational constants A, B, C (GHz): 2.52397, 1.63753, 1.33623
Dipole moment mu (Debye): 2.9252
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1018.4986
Zero-point vibrational energy (Hartree): 0.148888
Internal energy at 0 K (Hartree): -439.053144
Internal energy at 298.15 K (Hartree): -439.045209
Enthalpy at 298.15 K (Hartree): -439.044265
Free energy at 298.15 K (Hartree): -439.085496
Heat capacity at 298.15 K (cal/mol K): 30.51
Atomization energy at 0 K (kcal/mol): -1730.064903324
Atomization energy at 298.15 K (kcal/mol): -1741.083333855
Atomization enthalpy at 298.15 K (kcal/mol): -1751.159245868
Atomization free energy at 298.15 K (kcal/mol): -1607.23252661