Molecule SMILES: N=COCC1OC1C#C
Rotational constants A, B, C (GHz): 3.76078, 0.82639, 0.7952
Dipole moment mu (Debye): 3.8378
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1453.5837
Zero-point vibrational energy (Hartree): 0.121708
Internal energy at 0 K (Hartree): -437.814332
Internal energy at 298.15 K (Hartree): -437.805148
Enthalpy at 298.15 K (Hartree): -437.804204
Free energy at 298.15 K (Hartree): -437.849579
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -1580.55084393
Atomization energy at 298.15 K (kcal/mol): -1589.008410232
Atomization enthalpy at 298.15 K (kcal/mol): -1597.898330235
Atomization free energy at 298.15 K (kcal/mol): -1472.906067543