Molecule SMILES: CC1(CC#N)OCC1=O
Rotational constants A, B, C (GHz): 3.15718, 1.09967, 1.0451
Dipole moment mu (Debye): 3.0145
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1184.0744
Zero-point vibrational energy (Hartree): 0.121674
Internal energy at 0 K (Hartree): -437.898952
Internal energy at 298.15 K (Hartree): -437.889906
Enthalpy at 298.15 K (Hartree): -437.888962
Free energy at 298.15 K (Hartree): -437.933345
Heat capacity at 298.15 K (cal/mol K): 31.942
Atomization energy at 0 K (kcal/mol): -1633.6506555101
Atomization energy at 298.15 K (kcal/mol): -1642.194818054
Atomization enthalpy at 298.15 K (kcal/mol): -1651.084738057
Atomization free energy at 298.15 K (kcal/mol): -1525.469986437