Molecule SMILES: CC#CC(C)N(C)C=O
Rotational constants A, B, C (GHz): 2.56757, 0.84985, 0.75035
Dipole moment mu (Debye): 4.2006
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1621.4748
Zero-point vibrational energy (Hartree): 0.167968
Internal energy at 0 K (Hartree): -403.152305
Internal energy at 298.15 K (Hartree): -403.141125
Enthalpy at 298.15 K (Hartree): -403.140181
Free energy at 298.15 K (Hartree): -403.190568
Heat capacity at 298.15 K (cal/mol K): 37.792
Atomization energy at 0 K (kcal/mol): -1928.6225561221
Atomization energy at 298.15 K (kcal/mol): -1939.382452945
Atomization enthalpy at 298.15 K (kcal/mol): -1950.644356968
Atomization free energy at 298.15 K (kcal/mol): -1796.3844470071