Molecule SMILES: CC#CC(=O)C1NC1C
Rotational constants A, B, C (GHz): 3.74119, 0.75801, 0.73338
Dipole moment mu (Debye): 4.5372
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1650.6826
Zero-point vibrational energy (Hartree): 0.145179
Internal energy at 0 K (Hartree): -401.915263
Internal energy at 298.15 K (Hartree): -401.905134
Enthalpy at 298.15 K (Hartree): -401.90419
Free energy at 298.15 K (Hartree): -401.952394
Heat capacity at 298.15 K (cal/mol K): 34.784
Atomization energy at 0 K (kcal/mol): -1780.219187658
Atomization energy at 298.15 K (kcal/mol): -1789.861490952
Atomization enthalpy at 298.15 K (kcal/mol): -1799.9374029651
Atomization free energy at 298.15 K (kcal/mol): -1660.6417001271