Molecule SMILES: CC(CC#C)CC(N)=O
Rotational constants A, B, C (GHz): 4.33783, 0.70378, 0.67927
Dipole moment mu (Debye): 3.7575
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1685.7034
Zero-point vibrational energy (Hartree): 0.167714
Internal energy at 0 K (Hartree): -403.159824
Internal energy at 298.15 K (Hartree): -403.148837
Enthalpy at 298.15 K (Hartree): -403.147893
Free energy at 298.15 K (Hartree): -403.197109
Heat capacity at 298.15 K (cal/mol K): 38.885
Atomization energy at 0 K (kcal/mol): -1933.3407962931
Atomization energy at 298.15 K (kcal/mol): -1944.2218023531
Atomization enthalpy at 298.15 K (kcal/mol): -1955.483706376
Atomization free energy at 298.15 K (kcal/mol): -1800.4889833761