Molecule SMILES: CC#CC(C)NCC=O
Rotational constants A, B, C (GHz): 3.52517, 0.59158, 0.52181
Dipole moment mu (Debye): 3.1519
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 2090.2899
Zero-point vibrational energy (Hartree): 0.166963
Internal energy at 0 K (Hartree): -403.120126
Internal energy at 298.15 K (Hartree): -403.108789
Enthalpy at 298.15 K (Hartree): -403.107844
Free energy at 298.15 K (Hartree): -403.159395
Heat capacity at 298.15 K (cal/mol K): 37.983
Atomization energy at 0 K (kcal/mol): -1908.4299440111
Atomization energy at 298.15 K (kcal/mol): -1919.0913219211
Atomization enthalpy at 298.15 K (kcal/mol): -1930.352598435
Atomization free energy at 298.15 K (kcal/mol): -1776.8231089501