Molecule SMILES: CC1(OC1(C)C#N)C=O
Rotational constants A, B, C (GHz): 2.27788, 1.48057, 1.0462
Dipole moment mu (Debye): 3.9812
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1148.6271
Zero-point vibrational energy (Hartree): 0.120008
Internal energy at 0 K (Hartree): -437.891303
Internal energy at 298.15 K (Hartree): -437.88162
Enthalpy at 298.15 K (Hartree): -437.880676
Free energy at 298.15 K (Hartree): -437.926026
Heat capacity at 298.15 K (cal/mol K): 33.866
Atomization energy at 0 K (kcal/mol): -1628.8508391691
Atomization energy at 298.15 K (kcal/mol): -1636.99527848
Atomization enthalpy at 298.15 K (kcal/mol): -1645.885198483
Atomization free energy at 298.15 K (kcal/mol): -1520.8772480661