Molecule SMILES: CC(O)C#CCC(N)=O
Rotational constants A, B, C (GHz): 4.25031, 0.64213, 0.57244
Dipole moment mu (Debye): 2.9513
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1886.2033
Zero-point vibrational energy (Hartree): 0.145057
Internal energy at 0 K (Hartree): -439.09345
Internal energy at 298.15 K (Hartree): -439.082753
Enthalpy at 298.15 K (Hartree): -439.081809
Free energy at 298.15 K (Hartree): -439.131403
Heat capacity at 298.15 K (cal/mol K): 37.222
Atomization energy at 0 K (kcal/mol): -1755.3572810781
Atomization energy at 298.15 K (kcal/mol): -1764.6425317511
Atomization enthalpy at 298.15 K (kcal/mol): -1774.718443764
Atomization free energy at 298.15 K (kcal/mol): -1636.0395822731