Molecule SMILES: COCC#CCC(=O)N
Rotational constants A, B, C (GHz): 5.88335, 0.49671, 0.48223
Dipole moment mu (Debye): 2.4975
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 2272.1873
Zero-point vibrational energy (Hartree): 0.1444
Internal energy at 0 K (Hartree): -439.071864
Internal energy at 298.15 K (Hartree): -439.060859
Enthalpy at 298.15 K (Hartree): -439.059915
Free energy at 298.15 K (Hartree): -439.111637
Heat capacity at 298.15 K (cal/mol K): 36.439
Atomization energy at 0 K (kcal/mol): -1741.8118718041
Atomization energy at 298.15 K (kcal/mol): -1750.903849705
Atomization enthalpy at 298.15 K (kcal/mol): -1760.979761718
Atomization free energy at 298.15 K (kcal/mol): -1623.6362393791