Molecule SMILES: CC#CCN(C)CC=O
Rotational constants A, B, C (GHz): 5.57503, 0.56136, 0.54535
Dipole moment mu (Debye): 3.1856
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 2040.1344
Zero-point vibrational energy (Hartree): 0.166658
Internal energy at 0 K (Hartree): -403.112966
Internal energy at 298.15 K (Hartree): -403.101811
Enthalpy at 298.15 K (Hartree): -403.100867
Free energy at 298.15 K (Hartree): -403.151649
Heat capacity at 298.15 K (cal/mol K): 37.437
Atomization energy at 0 K (kcal/mol): -1903.936979571
Atomization energy at 298.15 K (kcal/mol): -1914.7125641191
Atomization enthalpy at 298.15 K (kcal/mol): -1925.974468142
Atomization free energy at 298.15 K (kcal/mol): -1771.9624242361