Molecule SMILES: N=COCC#CCC=O
Rotational constants A, B, C (GHz): 5.15139, 0.50862, 0.48423
Dipole moment mu (Debye): 2.5667
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 2156.6434
Zero-point vibrational energy (Hartree): 0.120862
Internal energy at 0 K (Hartree): -437.851791
Internal energy at 298.15 K (Hartree): -437.841637
Enthalpy at 298.15 K (Hartree): -437.840693
Free energy at 298.15 K (Hartree): -437.890453
Heat capacity at 298.15 K (cal/mol K): 32.969
Atomization energy at 0 K (kcal/mol): -1604.056703561
Atomization energy at 298.15 K (kcal/mol): -1611.9055861331
Atomization enthalpy at 298.15 K (kcal/mol): -1620.795506136
Atomization free energy at 298.15 K (kcal/mol): -1498.554870409