Molecule SMILES: OC(C#C)C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.37378, 1.40613, 1.00408
Dipole moment mu (Debye): 4.0124
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1177.3711
Zero-point vibrational energy (Hartree): 0.121981
Internal energy at 0 K (Hartree): -437.836373
Internal energy at 298.15 K (Hartree): -437.827257
Enthalpy at 298.15 K (Hartree): -437.826313
Free energy at 298.15 K (Hartree): -437.870845
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -1594.3817697991
Atomization energy at 298.15 K (kcal/mol): -1602.882006713
Atomization enthalpy at 298.15 K (kcal/mol): -1611.771926716
Atomization free energy at 298.15 K (kcal/mol): -1486.250673937