Molecule SMILES: CC1(CCC(=O)N1)C#C
Rotational constants A, B, C (GHz): 2.55636, 1.27695, 1.18491
Dipole moment mu (Debye): 3.6045
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1149.2625
Zero-point vibrational energy (Hartree): 0.146985
Internal energy at 0 K (Hartree): -401.968731
Internal energy at 298.15 K (Hartree): -401.959895
Enthalpy at 298.15 K (Hartree): -401.958951
Free energy at 298.15 K (Hartree): -402.00208
Heat capacity at 298.15 K (cal/mol K): 33.845
Atomization energy at 0 K (kcal/mol): -1813.7708388701
Atomization energy at 298.15 K (kcal/mol): -1824.2245113011
Atomization enthalpy at 298.15 K (kcal/mol): -1834.300423314
Atomization free energy at 298.15 K (kcal/mol): -1691.820112301