Molecule SMILES: CC#CCC(=O)C1CN1
Rotational constants A, B, C (GHz): 2.79578, 0.89931, 0.73039
Dipole moment mu (Debye): 2.8081
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1567.2436
Zero-point vibrational energy (Hartree): 0.14569
Internal energy at 0 K (Hartree): -401.917329
Internal energy at 298.15 K (Hartree): -401.907293
Enthalpy at 298.15 K (Hartree): -401.906349
Free energy at 298.15 K (Hartree): -401.955086
Heat capacity at 298.15 K (cal/mol K): 34.053
Atomization energy at 0 K (kcal/mol): -1781.5156212521
Atomization energy at 298.15 K (kcal/mol): -1791.216282883
Atomization enthalpy at 298.15 K (kcal/mol): -1801.292194896
Atomization free energy at 298.15 K (kcal/mol): -1662.3309543551