Molecule SMILES: CC1C(=O)C2OC12C#N
Rotational constants A, B, C (GHz): 2.98978, 1.30377, 1.10503
Dipole moment mu (Debye): 1.4433
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1086.061
Zero-point vibrational energy (Hartree): 0.098981
Internal energy at 0 K (Hartree): -436.667262
Internal energy at 298.15 K (Hartree): -436.65917
Enthalpy at 298.15 K (Hartree): -436.658226
Free energy at 298.15 K (Hartree): -436.700153
Heat capacity at 298.15 K (cal/mol K): 29.269
Atomization energy at 0 K (kcal/mol): -1488.6057152141
Atomization energy at 298.15 K (kcal/mol): -1495.971415856
Atomization enthalpy at 298.15 K (kcal/mol): -1503.675343849
Atomization free energy at 298.15 K (kcal/mol): -1392.853489395