Molecule SMILES: C#CC1(CCC1)C(=O)N
Rotational constants A, B, C (GHz): 2.03228, 1.79006, 1.12259
Dipole moment mu (Debye): 2.7769
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1114.7355
Zero-point vibrational energy (Hartree): 0.146539
Internal energy at 0 K (Hartree): -401.941974
Internal energy at 298.15 K (Hartree): -401.932664
Enthalpy at 298.15 K (Hartree): -401.93172
Free energy at 298.15 K (Hartree): -401.977409
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -1796.980580557
Atomization energy at 298.15 K (kcal/mol): -1807.136813722
Atomization enthalpy at 298.15 K (kcal/mol): -1817.212725735
Atomization free energy at 298.15 K (kcal/mol): -1676.338837762