Molecule SMILES: CNC(=O)CC#CC=O
Rotational constants A, B, C (GHz): 3.08822, 0.75918, 0.61401
Dipole moment mu (Debye): 1.0357
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1714.8988
Zero-point vibrational energy (Hartree): 0.121583
Internal energy at 0 K (Hartree): -437.896722
Internal energy at 298.15 K (Hartree): -437.886396
Enthalpy at 298.15 K (Hartree): -437.885452
Free energy at 298.15 K (Hartree): -437.934676
Heat capacity at 298.15 K (cal/mol K): 33.642
Atomization energy at 0 K (kcal/mol): -1632.2513104401
Atomization energy at 298.15 K (kcal/mol): -1639.992261464
Atomization enthalpy at 298.15 K (kcal/mol): -1648.882181467
Atomization free energy at 298.15 K (kcal/mol): -1526.305200916