Molecule SMILES: CC1C(C#C)C(=O)N1C
Rotational constants A, B, C (GHz): 2.38532, 1.44176, 1.0021
Dipole moment mu (Debye): 3.8143
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1207.4062
Zero-point vibrational energy (Hartree): 0.145322
Internal energy at 0 K (Hartree): -401.942861
Internal energy at 298.15 K (Hartree): -401.933136
Enthalpy at 298.15 K (Hartree): -401.932192
Free energy at 298.15 K (Hartree): -401.97758
Heat capacity at 298.15 K (cal/mol K): 34.745
Atomization energy at 0 K (kcal/mol): -1797.5371810401
Atomization energy at 298.15 K (kcal/mol): -1807.4329979701
Atomization enthalpy at 298.15 K (kcal/mol): -1817.508909983
Atomization free energy at 298.15 K (kcal/mol): -1676.4461418011