Molecule SMILES: C#CCC(=O)CN1CC1
Rotational constants A, B, C (GHz): 3.08118, 0.94291, 0.75693
Dipole moment mu (Debye): 2.7713
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1483.6343
Zero-point vibrational energy (Hartree): 0.14417
Internal energy at 0 K (Hartree): -401.890722
Internal energy at 298.15 K (Hartree): -401.8811
Enthalpy at 298.15 K (Hartree): -401.880156
Free energy at 298.15 K (Hartree): -401.927085
Heat capacity at 298.15 K (cal/mol K): 34.24
Atomization energy at 0 K (kcal/mol): -1764.819489289
Atomization energy at 298.15 K (kcal/mol): -1774.7799396461
Atomization enthalpy at 298.15 K (kcal/mol): -1784.855851659
Atomization free energy at 298.15 K (kcal/mol): -1644.760074846