Molecule SMILES: CC#CC(=O)N(C)C
Rotational constants A, B, C (GHz): 4.16316, 1.12378, 0.8999
Dipole moment mu (Debye): 3.8024
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1293.9204
Zero-point vibrational energy (Hartree): 0.139559
Internal energy at 0 K (Hartree): -363.867583
Internal energy at 298.15 K (Hartree): -363.857561
Enthalpy at 298.15 K (Hartree): -363.856617
Free energy at 298.15 K (Hartree): -363.904214
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1654.1476094861
Atomization energy at 298.15 K (kcal/mol): -1662.96787599
Atomization enthalpy at 298.15 K (kcal/mol): -1672.451419507
Atomization free energy at 298.15 K (kcal/mol): -1543.3834858601