Molecule SMILES: C1CC1(C=O)OCC#N
Rotational constants A, B, C (GHz): 2.35551, 1.34518, 1.04907
Dipole moment mu (Debye): 2.6824
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1159.8858
Zero-point vibrational energy (Hartree): 0.122056
Internal energy at 0 K (Hartree): -437.877203
Internal energy at 298.15 K (Hartree): -437.86835
Enthalpy at 298.15 K (Hartree): -437.867406
Free energy at 298.15 K (Hartree): -437.91158
Heat capacity at 298.15 K (cal/mol K): 31.656
Atomization energy at 0 K (kcal/mol): -1620.0029622691
Atomization energy at 298.15 K (kcal/mol): -1628.6682340501
Atomization enthalpy at 298.15 K (kcal/mol): -1637.558154053
Atomization free energy at 298.15 K (kcal/mol): -1511.812253052