Molecule SMILES: CCC#CC1CC(=N)O1
Rotational constants A, B, C (GHz): 4.28227, 0.66086, 0.63739
Dipole moment mu (Debye): 3.2338
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1818.9559
Zero-point vibrational energy (Hartree): 0.146505
Internal energy at 0 K (Hartree): -401.925757
Internal energy at 298.15 K (Hartree): -401.916315
Enthalpy at 298.15 K (Hartree): -401.915371
Free energy at 298.15 K (Hartree): -401.962797
Heat capacity at 298.15 K (cal/mol K): 33.229
Atomization energy at 0 K (kcal/mol): -1786.8042671041
Atomization energy at 298.15 K (kcal/mol): -1796.8776690811
Atomization enthalpy at 298.15 K (kcal/mol): -1806.953581094
Atomization free energy at 298.15 K (kcal/mol): -1667.1696762541