Molecule SMILES: CC1(COCC1=O)C#N
Rotational constants A, B, C (GHz): 2.04191, 1.63911, 1.40192
Dipole moment mu (Debye): 4.1096
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1022.5732
Zero-point vibrational energy (Hartree): 0.123406
Internal energy at 0 K (Hartree): -437.91572
Internal energy at 298.15 K (Hartree): -437.907163
Enthalpy at 298.15 K (Hartree): -437.906219
Free energy at 298.15 K (Hartree): -437.94906
Heat capacity at 298.15 K (cal/mol K): 30.908
Atomization energy at 0 K (kcal/mol): -1644.1727264221
Atomization energy at 298.15 K (kcal/mol): -1653.0237408671
Atomization enthalpy at 298.15 K (kcal/mol): -1661.91366087
Atomization free energy at 298.15 K (kcal/mol): -1535.331290372