Molecule SMILES: N=C(OCCC=O)C#C
Rotational constants A, B, C (GHz): 5.82842, 0.59727, 0.55113
Dipole moment mu (Debye): 3.3071
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1881.1088
Zero-point vibrational energy (Hartree): 0.12082
Internal energy at 0 K (Hartree): -437.857915
Internal energy at 298.15 K (Hartree): -437.848136
Enthalpy at 298.15 K (Hartree): -437.847192
Free energy at 298.15 K (Hartree): -437.894323
Heat capacity at 298.15 K (cal/mol K): 33.277
Atomization energy at 0 K (kcal/mol): -1607.899568677
Atomization energy at 298.15 K (kcal/mol): -1615.983767124
Atomization enthalpy at 298.15 K (kcal/mol): -1624.873687127
Atomization free energy at 298.15 K (kcal/mol): -1500.983330239