Molecule SMILES: CC1=CC2OC2(C1)C#N
Rotational constants A, B, C (GHz): 3.8211, 1.16694, 0.99862
Dipole moment mu (Debye): 4.7251
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1184.0697
Zero-point vibrational energy (Hartree): 0.123856
Internal energy at 0 K (Hartree): -400.756766
Internal energy at 298.15 K (Hartree): -400.748825
Enthalpy at 298.15 K (Hartree): -400.74788
Free energy at 298.15 K (Hartree): -400.789174
Heat capacity at 298.15 K (cal/mol K): 30.021
Atomization energy at 0 K (kcal/mol): -1681.1035135991
Atomization energy at 298.15 K (kcal/mol): -1690.341701097
Atomization enthalpy at 298.15 K (kcal/mol): -1699.230993591
Atomization free energy at 298.15 K (kcal/mol): -1571.933262833