Molecule SMILES: O=C1C2OC3C2C13C#N
Rotational constants A, B, C (GHz): 2.95094, 1.67583, 1.22792
Dipole moment mu (Debye): 4.6933
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 940.7216
Zero-point vibrational energy (Hartree): 0.07716
Internal energy at 0 K (Hartree): -435.4344
Internal energy at 298.15 K (Hartree): -435.427684
Enthalpy at 298.15 K (Hartree): -435.42674
Free energy at 298.15 K (Hartree): -435.46575
Heat capacity at 298.15 K (cal/mol K): 25.247
Atomization energy at 0 K (kcal/mol): -1342.8253343701
Atomization energy at 298.15 K (kcal/mol): -1349.277381908
Atomization enthalpy at 298.15 K (kcal/mol): -1355.795317891
Atomization free energy at 298.15 K (kcal/mol): -1259.477078954