Molecule SMILES: CC1C2OC2(C#N)C1=O
Rotational constants A, B, C (GHz): 3.2892, 1.31581, 1.04003
Dipole moment mu (Debye): 4.9751
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1110.1458
Zero-point vibrational energy (Hartree): 0.099038
Internal energy at 0 K (Hartree): -436.667279
Internal energy at 298.15 K (Hartree): -436.659148
Enthalpy at 298.15 K (Hartree): -436.658204
Free energy at 298.15 K (Hartree): -436.700211
Heat capacity at 298.15 K (cal/mol K): 29.245
Atomization energy at 0 K (kcal/mol): -1488.6163828671
Atomization energy at 298.15 K (kcal/mol): -1495.957610658
Atomization enthalpy at 298.15 K (kcal/mol): -1503.661538651
Atomization free energy at 298.15 K (kcal/mol): -1392.8898849171