Molecule SMILES: CCC1(CC(=O)N1)C#C
Rotational constants A, B, C (GHz): 2.46089, 1.2516, 1.00265
Dipole moment mu (Debye): 3.5925
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1241.2158
Zero-point vibrational energy (Hartree): 0.145285
Internal energy at 0 K (Hartree): -401.942537
Internal energy at 298.15 K (Hartree): -401.933162
Enthalpy at 298.15 K (Hartree): -401.932218
Free energy at 298.15 K (Hartree): -401.976736
Heat capacity at 298.15 K (cal/mol K): 35.004
Atomization energy at 0 K (kcal/mol): -1797.3338681241
Atomization energy at 298.15 K (kcal/mol): -1807.449313204
Atomization enthalpy at 298.15 K (kcal/mol): -1817.525225217
Atomization free energy at 298.15 K (kcal/mol): -1675.9165242051