Molecule SMILES: CC1CN(C1)C(=O)C#C
Rotational constants A, B, C (GHz): 3.33522, 1.02197, 0.83287
Dipole moment mu (Debye): 4.3268
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1387.8969
Zero-point vibrational energy (Hartree): 0.145961
Internal energy at 0 K (Hartree): -401.928938
Internal energy at 298.15 K (Hartree): -401.919418
Enthalpy at 298.15 K (Hartree): -401.918474
Free energy at 298.15 K (Hartree): -401.964597
Heat capacity at 298.15 K (cal/mol K): 33.594
Atomization energy at 0 K (kcal/mol): -1788.8003732331
Atomization energy at 298.15 K (kcal/mol): -1798.8248295081
Atomization enthalpy at 298.15 K (kcal/mol): -1808.900741521
Atomization free energy at 298.15 K (kcal/mol): -1668.2991924541