Molecule SMILES: C#CC1(CCC1)NC=O
Rotational constants A, B, C (GHz): 2.21589, 1.45169, 1.14843
Dipole moment mu (Debye): 3.4405
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1146.9819
Zero-point vibrational energy (Hartree): 0.146221
Internal energy at 0 K (Hartree): -401.924545
Internal energy at 298.15 K (Hartree): -401.915397
Enthalpy at 298.15 K (Hartree): -401.914453
Free energy at 298.15 K (Hartree): -401.958794
Heat capacity at 298.15 K (cal/mol K): 33.823
Atomization energy at 0 K (kcal/mol): -1786.043726196
Atomization energy at 298.15 K (kcal/mol): -1796.301615819
Atomization enthalpy at 298.15 K (kcal/mol): -1806.377527832
Atomization free energy at 298.15 K (kcal/mol): -1664.657757727