Molecule SMILES: OC1C2CC1(C=C2)C#N
Rotational constants A, B, C (GHz): 2.60979, 1.70623, 1.27039
Dipole moment mu (Debye): 3.5613
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 990.5176
Zero-point vibrational energy (Hartree): 0.125257
Internal energy at 0 K (Hartree): -400.727613
Internal energy at 298.15 K (Hartree): -400.720206
Enthalpy at 298.15 K (Hartree): -400.719261
Free energy at 298.15 K (Hartree): -400.759235
Heat capacity at 298.15 K (cal/mol K): 29.412
Atomization energy at 0 K (kcal/mol): -1662.8097437221
Atomization energy at 298.15 K (kcal/mol): -1672.3830210261
Atomization enthalpy at 298.15 K (kcal/mol): -1681.27231352
Atomization free energy at 298.15 K (kcal/mol): -1553.1462708821