Molecule SMILES: CC(O)(CNC=O)C#C
Rotational constants A, B, C (GHz): 3.07846, 0.91482, 0.85648
Dipole moment mu (Debye): 3.465
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1398.6436
Zero-point vibrational energy (Hartree): 0.144319
Internal energy at 0 K (Hartree): -439.075588
Internal energy at 298.15 K (Hartree): -439.065291
Enthalpy at 298.15 K (Hartree): -439.064347
Free energy at 298.15 K (Hartree): -439.111338
Heat capacity at 298.15 K (cal/mol K): 37.083
Atomization energy at 0 K (kcal/mol): -1744.14871532
Atomization energy at 298.15 K (kcal/mol): -1753.684969593
Atomization enthalpy at 298.15 K (kcal/mol): -1763.760881606
Atomization free energy at 298.15 K (kcal/mol): -1623.448614188