Molecule SMILES: CCCC(C#C)C(N)=O
Rotational constants A, B, C (GHz): 2.25044, 1.06506, 0.76077
Dipole moment mu (Debye): 2.8157
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1523.4864
Zero-point vibrational energy (Hartree): 0.168402
Internal energy at 0 K (Hartree): -403.158411
Internal energy at 298.15 K (Hartree): -403.147749
Enthalpy at 298.15 K (Hartree): -403.146805
Free energy at 298.15 K (Hartree): -403.195143
Heat capacity at 298.15 K (cal/mol K): 38.479
Atomization energy at 0 K (kcal/mol): -1932.4541260761
Atomization energy at 298.15 K (kcal/mol): -1943.5390725611
Atomization enthalpy at 298.15 K (kcal/mol): -1954.800976584
Atomization free energy at 298.15 K (kcal/mol): -1799.2553006821