Molecule SMILES: COC1C(C=O)C1C#N
Rotational constants A, B, C (GHz): 2.06318, 1.34898, 1.02331
Dipole moment mu (Debye): 4.9262
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1205.2427
Zero-point vibrational energy (Hartree): 0.121995
Internal energy at 0 K (Hartree): -437.876319
Internal energy at 298.15 K (Hartree): -437.867074
Enthalpy at 298.15 K (Hartree): -437.86613
Free energy at 298.15 K (Hartree): -437.911042
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1619.4482443131
Atomization energy at 298.15 K (kcal/mol): -1627.8675325661
Atomization enthalpy at 298.15 K (kcal/mol): -1636.757452569
Atomization free energy at 298.15 K (kcal/mol): -1511.47465321