Molecule SMILES: CCN(C)CC#CC=O
Rotational constants A, B, C (GHz): 5.89276, 0.52889, 0.51123
Dipole moment mu (Debye): 3.9778
Isotropic polarizability alpha (Bohr^3): 89.2
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 2152.009
Zero-point vibrational energy (Hartree): 0.167567
Internal energy at 0 K (Hartree): -403.109643
Internal energy at 298.15 K (Hartree): -403.098769
Enthalpy at 298.15 K (Hartree): -403.097824
Free energy at 298.15 K (Hartree): -403.147166
Heat capacity at 298.15 K (cal/mol K): 36.973
Atomization energy at 0 K (kcal/mol): -1901.851767164
Atomization energy at 298.15 K (kcal/mol): -1912.8036817411
Atomization enthalpy at 298.15 K (kcal/mol): -1924.064958255
Atomization free energy at 298.15 K (kcal/mol): -1769.1493013891