Molecule SMILES: C#CCC(=O)NC1CC1
Rotational constants A, B, C (GHz): 2.77316, 1.02789, 0.78764
Dipole moment mu (Debye): 3.0714
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1439.6123
Zero-point vibrational energy (Hartree): 0.145726
Internal energy at 0 K (Hartree): -401.93185
Internal energy at 298.15 K (Hartree): -401.922243
Enthalpy at 298.15 K (Hartree): -401.921299
Free energy at 298.15 K (Hartree): -401.968102
Heat capacity at 298.15 K (cal/mol K): 34.513
Atomization energy at 0 K (kcal/mol): -1790.627679441
Atomization energy at 298.15 K (kcal/mol): -1800.597542433
Atomization enthalpy at 298.15 K (kcal/mol): -1810.673454446
Atomization free energy at 298.15 K (kcal/mol): -1670.498611499