Molecule SMILES: CN=C1OCC(O)C=C1
Rotational constants A, B, C (GHz): 4.44363, 1.01682, 0.85471
Dipole moment mu (Debye): 2.5835
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1338.6671
Zero-point vibrational energy (Hartree): 0.147333
Internal energy at 0 K (Hartree): -439.094165
Internal energy at 298.15 K (Hartree): -439.085169
Enthalpy at 298.15 K (Hartree): -439.084225
Free energy at 298.15 K (Hartree): -439.128427
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1755.805950013
Atomization energy at 298.15 K (kcal/mol): -1766.158593495
Atomization enthalpy at 298.15 K (kcal/mol): -1776.234505508
Atomization free energy at 298.15 K (kcal/mol): -1634.172115489