Molecule SMILES: NC(=O)CC(C=O)C#C
Rotational constants A, B, C (GHz): 2.56621, 1.11052, 0.80008
Dipole moment mu (Debye): 6.0908
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1361.0111
Zero-point vibrational energy (Hartree): 0.120584
Internal energy at 0 K (Hartree): -437.891154
Internal energy at 298.15 K (Hartree): -437.881074
Enthalpy at 298.15 K (Hartree): -437.88013
Free energy at 298.15 K (Hartree): -437.927112
Heat capacity at 298.15 K (cal/mol K): 35.06
Atomization energy at 0 K (kcal/mol): -1628.757340328
Atomization energy at 298.15 K (kcal/mol): -1636.6526585661
Atomization enthalpy at 298.15 K (kcal/mol): -1645.542578569
Atomization free energy at 298.15 K (kcal/mol): -1521.5587228401