Molecule SMILES: CC#CC12CN1CC2=O
Rotational constants A, B, C (GHz): 3.20187, 1.03224, 0.85242
Dipole moment mu (Debye): 2.0579
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1372.8869
Zero-point vibrational energy (Hartree): 0.12246
Internal energy at 0 K (Hartree): -400.696869
Internal energy at 298.15 K (Hartree): -400.688049
Enthalpy at 298.15 K (Hartree): -400.687105
Free energy at 298.15 K (Hartree): -400.732076
Heat capacity at 298.15 K (cal/mol K): 31.264
Atomization energy at 0 K (kcal/mol): -1643.517607026
Atomization energy at 298.15 K (kcal/mol): -1652.204214113
Atomization enthalpy at 298.15 K (kcal/mol): -1661.094134116
Atomization free energy at 298.15 K (kcal/mol): -1536.1037539511