Molecule SMILES: O=C1C=CC2OC12C#N
Rotational constants A, B, C (GHz): 2.79127, 1.71975, 1.21315
Dipole moment mu (Debye): 5.7273
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.1005
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 954.1409
Zero-point vibrational energy (Hartree): 0.077383
Internal energy at 0 K (Hartree): -435.485423
Internal energy at 298.15 K (Hartree): -435.4784
Enthalpy at 298.15 K (Hartree): -435.477455
Free energy at 298.15 K (Hartree): -435.517067
Heat capacity at 298.15 K (cal/mol K): 25.959
Atomization energy at 0 K (kcal/mol): -1374.8427260771
Atomization energy at 298.15 K (kcal/mol): -1381.1021283521
Atomization enthalpy at 298.15 K (kcal/mol): -1387.619436826
Atomization free energy at 298.15 K (kcal/mol): -1291.6789583071