Molecule SMILES: CN1CC(C1)C(=O)C#C
Rotational constants A, B, C (GHz): 3.85315, 0.92755, 0.82817
Dipole moment mu (Debye): 2.2796
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1410.6407
Zero-point vibrational energy (Hartree): 0.145403
Internal energy at 0 K (Hartree): -401.896588
Internal energy at 298.15 K (Hartree): -401.887238
Enthalpy at 298.15 K (Hartree): -401.886294
Free energy at 298.15 K (Hartree): -401.931837
Heat capacity at 298.15 K (cal/mol K): 33.466
Atomization energy at 0 K (kcal/mol): -1768.500457083
Atomization energy at 298.15 K (kcal/mol): -1778.6315898881
Atomization enthalpy at 298.15 K (kcal/mol): -1788.707501901
Atomization free energy at 298.15 K (kcal/mol): -1647.741997614