Molecule SMILES: CC#CCCN(C)C=O
Rotational constants A, B, C (GHz): 5.42512, 0.53327, 0.50775
Dipole moment mu (Debye): 3.9794
Isotropic polarizability alpha (Bohr^3): 87.36
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 2167.9539
Zero-point vibrational energy (Hartree): 0.168464
Internal energy at 0 K (Hartree): -403.153329
Internal energy at 298.15 K (Hartree): -403.142171
Enthalpy at 298.15 K (Hartree): -403.141226
Free energy at 298.15 K (Hartree): -403.192643
Heat capacity at 298.15 K (cal/mol K): 37.052
Atomization energy at 0 K (kcal/mol): -1929.265125338
Atomization energy at 298.15 K (kcal/mol): -1940.0388273591
Atomization enthalpy at 298.15 K (kcal/mol): -1951.300103873
Atomization free energy at 298.15 K (kcal/mol): -1797.686528182