Molecule SMILES: CC1COC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.44317, 1.40743, 1.15517
Dipole moment mu (Debye): 4.491
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1107.8853
Zero-point vibrational energy (Hartree): 0.123678
Internal energy at 0 K (Hartree): -437.914817
Internal energy at 298.15 K (Hartree): -437.906301
Enthalpy at 298.15 K (Hartree): -437.905357
Free energy at 298.15 K (Hartree): -437.948598
Heat capacity at 298.15 K (cal/mol K): 30.518
Atomization energy at 0 K (kcal/mol): -1643.6060857951
Atomization energy at 298.15 K (kcal/mol): -1652.482828109
Atomization enthalpy at 298.15 K (kcal/mol): -1661.372748112
Atomization free energy at 298.15 K (kcal/mol): -1535.041381214