Molecule SMILES: CC1(OCC1C=O)C#N
Rotational constants A, B, C (GHz): 2.39049, 1.35419, 1.16578
Dipole moment mu (Debye): 3.8742
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1108.8514
Zero-point vibrational energy (Hartree): 0.12162
Internal energy at 0 K (Hartree): -437.88161
Internal energy at 298.15 K (Hartree): -437.872537
Enthalpy at 298.15 K (Hartree): -437.871592
Free energy at 298.15 K (Hartree): -437.916447
Heat capacity at 298.15 K (cal/mol K): 31.647
Atomization energy at 0 K (kcal/mol): -1622.7683944321
Atomization energy at 298.15 K (kcal/mol): -1631.2956142331
Atomization enthalpy at 298.15 K (kcal/mol): -1640.184906727
Atomization free energy at 298.15 K (kcal/mol): -1514.866339355