Molecule SMILES: CC1(C)OC(=O)C1C#N
Rotational constants A, B, C (GHz): 1.97625, 1.68975, 1.12998
Dipole moment mu (Debye): 4.9215
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2929
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1105.6366
Zero-point vibrational energy (Hartree): 0.122437
Internal energy at 0 K (Hartree): -437.935702
Internal energy at 298.15 K (Hartree): -437.926883
Enthalpy at 298.15 K (Hartree): -437.925939
Free energy at 298.15 K (Hartree): -437.969224
Heat capacity at 298.15 K (cal/mol K): 32.081
Atomization energy at 0 K (kcal/mol): -1656.7116112601
Atomization energy at 298.15 K (kcal/mol): -1665.398218347
Atomization enthalpy at 298.15 K (kcal/mol): -1674.2881383501
Atomization free energy at 298.15 K (kcal/mol): -1547.984381848