Molecule SMILES: C1CC1C#CC(=O)N
Rotational constants A, B, C (GHz): 6.429, 0.8368, 0.78623
Dipole moment mu (Debye): 3.9402
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1424.5301
Zero-point vibrational energy (Hartree): 0.118182
Internal energy at 0 K (Hartree): -362.655234
Internal energy at 298.15 K (Hartree): -362.64658
Enthalpy at 298.15 K (Hartree): -362.645635
Free energy at 298.15 K (Hartree): -362.689846
Heat capacity at 298.15 K (cal/mol K): 29.917
Atomization energy at 0 K (kcal/mol): -1521.239320759
Atomization energy at 298.15 K (kcal/mol): -1529.140914087
Atomization enthalpy at 298.15 K (kcal/mol): -1537.437838085
Atomization free energy at 298.15 K (kcal/mol): -1422.579218234