Molecule SMILES: CC(C=O)(C#C)C(N)=O
Rotational constants A, B, C (GHz): 1.84804, 1.70448, 1.13696
Dipole moment mu (Debye): 4.9726
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1111.3632
Zero-point vibrational energy (Hartree): 0.1201
Internal energy at 0 K (Hartree): -437.893071
Internal energy at 298.15 K (Hartree): -437.882901
Enthalpy at 298.15 K (Hartree): -437.881956
Free energy at 298.15 K (Hartree): -437.928607
Heat capacity at 298.15 K (cal/mol K): 35.993
Atomization energy at 0 K (kcal/mol): -1629.9602750811
Atomization energy at 298.15 K (kcal/mol): -1637.799117509
Atomization enthalpy at 298.15 K (kcal/mol): -1646.688410003
Atomization free energy at 298.15 K (kcal/mol): -1522.496848795