Molecule SMILES: CC#CCC(=O)N1CC1
Rotational constants A, B, C (GHz): 2.61902, 0.96775, 0.81335
Dipole moment mu (Debye): 3.3625
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1478.2696
Zero-point vibrational energy (Hartree): 0.14552
Internal energy at 0 K (Hartree): -401.922479
Internal energy at 298.15 K (Hartree): -401.912464
Enthalpy at 298.15 K (Hartree): -401.91152
Free energy at 298.15 K (Hartree): -401.959324
Heat capacity at 298.15 K (cal/mol K): 34.052
Atomization energy at 0 K (kcal/mol): -1784.7472926021
Atomization energy at 298.15 K (kcal/mol): -1794.4611319221
Atomization enthalpy at 298.15 K (kcal/mol): -1804.537043935
Atomization free energy at 298.15 K (kcal/mol): -1664.990337497