Molecule SMILES: CC(O)CC#CC(N)=O
Rotational constants A, B, C (GHz): 4.49736, 0.60326, 0.54742
Dipole moment mu (Debye): 4.1378
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1979.5684
Zero-point vibrational energy (Hartree): 0.144677
Internal energy at 0 K (Hartree): -439.091143
Internal energy at 298.15 K (Hartree): -439.080246
Enthalpy at 298.15 K (Hartree): -439.079302
Free energy at 298.15 K (Hartree): -439.12913
Heat capacity at 298.15 K (cal/mol K): 37.469
Atomization energy at 0 K (kcal/mol): -1753.9096178151
Atomization energy at 298.15 K (kcal/mol): -1763.069366688
Atomization enthalpy at 298.15 K (kcal/mol): -1773.145278701
Atomization free energy at 298.15 K (kcal/mol): -1634.613254316