Molecule SMILES: OCCC#CCOC=N
Rotational constants A, B, C (GHz): 3.76909, 0.51777, 0.48201
Dipole moment mu (Debye): 2.7598
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 2229.7988
Zero-point vibrational energy (Hartree): 0.145175
Internal energy at 0 K (Hartree): -439.040476
Internal energy at 298.15 K (Hartree): -439.029785
Enthalpy at 298.15 K (Hartree): -439.028841
Free energy at 298.15 K (Hartree): -439.079574
Heat capacity at 298.15 K (cal/mol K): 35.35
Atomization energy at 0 K (kcal/mol): -1722.1156193121
Atomization energy at 298.15 K (kcal/mol): -1731.4046350391
Atomization enthalpy at 298.15 K (kcal/mol): -1741.480547052
Atomization free energy at 298.15 K (kcal/mol): -1603.5164183121