Molecule SMILES: C#CC1(CC1)CC(=O)N
Rotational constants A, B, C (GHz): 2.31518, 1.36742, 0.98144
Dipole moment mu (Debye): 3.1141
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1220.7879
Zero-point vibrational energy (Hartree): 0.145994
Internal energy at 0 K (Hartree): -401.9396
Internal energy at 298.15 K (Hartree): -401.930123
Enthalpy at 298.15 K (Hartree): -401.929179
Free energy at 298.15 K (Hartree): -401.974629
Heat capacity at 298.15 K (cal/mol K): 35.393
Atomization energy at 0 K (kcal/mol): -1795.490874191
Atomization energy at 298.15 K (kcal/mol): -1805.542313353
Atomization enthalpy at 298.15 K (kcal/mol): -1815.618225366
Atomization free energy at 298.15 K (kcal/mol): -1674.594362742