Molecule SMILES: N=C1COCC=CCO1
Rotational constants A, B, C (GHz): 2.31653, 1.76927, 1.15805
Dipole moment mu (Debye): 3.3284
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1065.5405
Zero-point vibrational energy (Hartree): 0.149208
Internal energy at 0 K (Hartree): -439.061662
Internal energy at 298.15 K (Hartree): -439.05363
Enthalpy at 298.15 K (Hartree): -439.052686
Free energy at 298.15 K (Hartree): -439.094526
Heat capacity at 298.15 K (cal/mol K): 30.498
Atomization energy at 0 K (kcal/mol): -1735.4100249861
Atomization energy at 298.15 K (kcal/mol): -1746.367587144
Atomization enthalpy at 298.15 K (kcal/mol): -1756.443499157
Atomization free energy at 298.15 K (kcal/mol): -1612.89893288