Molecule SMILES: CC1C2OC1C(=C2)C#N
Rotational constants A, B, C (GHz): 4.04016, 1.12712, 1.04252
Dipole moment mu (Debye): 4.4003
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1165.3088
Zero-point vibrational energy (Hartree): 0.124987
Internal energy at 0 K (Hartree): -400.720391
Internal energy at 298.15 K (Hartree): -400.712929
Enthalpy at 298.15 K (Hartree): -400.711985
Free energy at 298.15 K (Hartree): -400.752319
Heat capacity at 298.15 K (cal/mol K): 28.821
Atomization energy at 0 K (kcal/mol): -1658.2778737241
Atomization energy at 298.15 K (kcal/mol): -1667.816638033
Atomization enthalpy at 298.15 K (kcal/mol): -1676.706558036
Atomization free energy at 298.15 K (kcal/mol): -1548.806418638