Molecule SMILES: OC12CCOC1=NCC2
Rotational constants A, B, C (GHz): 2.77688, 1.74196, 1.36775
Dipole moment mu (Debye): 3.1772
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 982.9405
Zero-point vibrational energy (Hartree): 0.149548
Internal energy at 0 K (Hartree): -439.102566
Internal energy at 298.15 K (Hartree): -439.094813
Enthalpy at 298.15 K (Hartree): -439.093869
Free energy at 298.15 K (Hartree): -439.134579
Heat capacity at 298.15 K (cal/mol K): 30.057
Atomization energy at 0 K (kcal/mol): -1761.0776531221
Atomization energy at 298.15 K (kcal/mol): -1772.210290291
Atomization enthalpy at 298.15 K (kcal/mol): -1782.286202304
Atomization free energy at 298.15 K (kcal/mol): -1638.032550857