Molecule SMILES: CC#CC(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.59219, 0.9976, 0.74653
Dipole moment mu (Debye): 1.6184
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1488.2617
Zero-point vibrational energy (Hartree): 0.121005
Internal energy at 0 K (Hartree): -437.902858
Internal energy at 298.15 K (Hartree): -437.892659
Enthalpy at 298.15 K (Hartree): -437.891715
Free energy at 298.15 K (Hartree): -437.939812
Heat capacity at 298.15 K (cal/mol K): 34.586
Atomization energy at 0 K (kcal/mol): -1636.1017056641
Atomization energy at 298.15 K (kcal/mol): -1643.922350331
Atomization enthalpy at 298.15 K (kcal/mol): -1652.812270334
Atomization free energy at 298.15 K (kcal/mol): -1529.5280871401