Molecule SMILES: C1CC1(CC#N)OC=O
Rotational constants A, B, C (GHz): 2.07768, 1.29936, 0.91711
Dipole moment mu (Debye): 5.9932
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1261.0576
Zero-point vibrational energy (Hartree): 0.12232
Internal energy at 0 K (Hartree): -437.90157
Internal energy at 298.15 K (Hartree): -437.892671
Enthalpy at 298.15 K (Hartree): -437.891727
Free energy at 298.15 K (Hartree): -437.936045
Heat capacity at 298.15 K (cal/mol K): 31.559
Atomization energy at 0 K (kcal/mol): -1635.2934740721
Atomization energy at 298.15 K (kcal/mol): -1643.929880439
Atomization enthalpy at 298.15 K (kcal/mol): -1652.819800442
Atomization free energy at 298.15 K (kcal/mol): -1527.164260737