Molecule SMILES: O=C1CC=CC(O1)C#N
Rotational constants A, B, C (GHz): 2.66103, 1.44121, 1.11824
Dipole moment mu (Debye): 4.7889
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1066.1079
Zero-point vibrational energy (Hartree): 0.101223
Internal energy at 0 K (Hartree): -436.728996
Internal energy at 298.15 K (Hartree): -436.721271
Enthalpy at 298.15 K (Hartree): -436.720326
Free energy at 298.15 K (Hartree): -436.76246
Heat capacity at 298.15 K (cal/mol K): 27.782
Atomization energy at 0 K (kcal/mol): -1527.3443558201
Atomization energy at 298.15 K (kcal/mol): -1534.940352265
Atomization enthalpy at 298.15 K (kcal/mol): -1542.643652749
Atomization free energy at 298.15 K (kcal/mol): -1431.951692658