Molecule SMILES: CCC1C(OC1=O)C#N
Rotational constants A, B, C (GHz): 2.58767, 1.16991, 0.88941
Dipole moment mu (Debye): 4.0578
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2949
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1290.6747
Zero-point vibrational energy (Hartree): 0.123469
Internal energy at 0 K (Hartree): -437.924071
Internal energy at 298.15 K (Hartree): -437.915302
Enthalpy at 298.15 K (Hartree): -437.914357
Free energy at 298.15 K (Hartree): -437.958259
Heat capacity at 298.15 K (cal/mol K): 30.857
Atomization energy at 0 K (kcal/mol): -1649.4130540811
Atomization energy at 298.15 K (kcal/mol): -1658.131036618
Atomization enthalpy at 298.15 K (kcal/mol): -1667.0203291121
Atomization free energy at 298.15 K (kcal/mol): -1541.103745663