Molecule SMILES: CCC1OC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.08269, 1.44651, 0.94976
Dipole moment mu (Debye): 4.5189
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.297
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1226.6989
Zero-point vibrational energy (Hartree): 0.123522
Internal energy at 0 K (Hartree): -437.928268
Internal energy at 298.15 K (Hartree): -437.919538
Enthalpy at 298.15 K (Hartree): -437.918594
Free energy at 298.15 K (Hartree): -437.962391
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1652.0467093541
Atomization energy at 298.15 K (kcal/mol): -1660.789164742
Atomization enthalpy at 298.15 K (kcal/mol): -1669.679084745
Atomization free energy at 298.15 K (kcal/mol): -1543.696612851