Molecule SMILES: CC1=CC(C#N)C2OC12
Rotational constants A, B, C (GHz): 3.2489, 1.2837, 1.05622
Dipole moment mu (Debye): 5.3885
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1140.8273
Zero-point vibrational energy (Hartree): 0.124293
Internal energy at 0 K (Hartree): -400.751339
Internal energy at 298.15 K (Hartree): -400.743413
Enthalpy at 298.15 K (Hartree): -400.742469
Free energy at 298.15 K (Hartree): -400.783964
Heat capacity at 298.15 K (cal/mol K): 29.548
Atomization energy at 0 K (kcal/mol): -1677.698022256
Atomization energy at 298.15 K (kcal/mol): -1686.945622389
Atomization enthalpy at 298.15 K (kcal/mol): -1695.835542392
Atomization free energy at 298.15 K (kcal/mol): -1568.6639409431