Molecule SMILES: C#CC(=NO)CCC=O
Rotational constants A, B, C (GHz): 3.38182, 0.73454, 0.61563
Dipole moment mu (Debye): 2.7484
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1697.9085
Zero-point vibrational energy (Hartree): 0.119875
Internal energy at 0 K (Hartree): -437.816552
Internal energy at 298.15 K (Hartree): -437.806575
Enthalpy at 298.15 K (Hartree): -437.805631
Free energy at 298.15 K (Hartree): -437.852866
Heat capacity at 298.15 K (cal/mol K): 34.452
Atomization energy at 0 K (kcal/mol): -1581.94391391
Atomization energy at 298.15 K (kcal/mol): -1589.9038655751
Atomization enthalpy at 298.15 K (kcal/mol): -1598.793785578
Atomization free energy at 298.15 K (kcal/mol): -1474.968689626