Molecule SMILES: CC1=CC(COC1)C#N
Rotational constants A, B, C (GHz): 2.70371, 1.269, 1.02098
Dipole moment mu (Debye): 4.9304
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1213.9132
Zero-point vibrational energy (Hartree): 0.14836
Internal energy at 0 K (Hartree): -401.972412
Internal energy at 298.15 K (Hartree): -401.963891
Enthalpy at 298.15 K (Hartree): -401.962947
Free energy at 298.15 K (Hartree): -402.005754
Heat capacity at 298.15 K (cal/mol K): 31.556
Atomization energy at 0 K (kcal/mol): -1816.0806994991
Atomization energy at 298.15 K (kcal/mol): -1826.7320372651
Atomization enthalpy at 298.15 K (kcal/mol): -1836.807949278
Atomization free energy at 298.15 K (kcal/mol): -1694.1255803671