Molecule SMILES: C#CCN1CC=CC1=O
Rotational constants A, B, C (GHz): 2.98635, 1.25484, 0.98001
Dipole moment mu (Debye): 3.9079
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1188.8393
Zero-point vibrational energy (Hartree): 0.124108
Internal energy at 0 K (Hartree): -400.756373
Internal energy at 298.15 K (Hartree): -400.748073
Enthalpy at 298.15 K (Hartree): -400.747129
Free energy at 298.15 K (Hartree): -400.790062
Heat capacity at 298.15 K (cal/mol K): 30.453
Atomization energy at 0 K (kcal/mol): -1680.856902562
Atomization energy at 298.15 K (kcal/mol): -1689.869814329
Atomization enthalpy at 298.15 K (kcal/mol): -1698.759734332
Atomization free energy at 298.15 K (kcal/mol): -1572.490490825