Molecule SMILES: CC(=O)N1CC(C1)C#C
Rotational constants A, B, C (GHz): 4.09113, 0.88114, 0.80622
Dipole moment mu (Debye): 3.494
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1439.0748
Zero-point vibrational energy (Hartree): 0.145552
Internal energy at 0 K (Hartree): -401.932726
Internal energy at 298.15 K (Hartree): -401.923063
Enthalpy at 298.15 K (Hartree): -401.922119
Free energy at 298.15 K (Hartree): -401.968472
Heat capacity at 298.15 K (cal/mol K): 33.91
Atomization energy at 0 K (kcal/mol): -1791.177377325
Atomization energy at 298.15 K (kcal/mol): -1801.112099813
Atomization enthalpy at 298.15 K (kcal/mol): -1811.188011826
Atomization free energy at 298.15 K (kcal/mol): -1670.7307898291