Molecule SMILES: CC1(C=CC2OC12)C#N
Rotational constants A, B, C (GHz): 2.86691, 1.44491, 1.34918
Dipole moment mu (Debye): 2.7332
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1007.3679
Zero-point vibrational energy (Hartree): 0.12434
Internal energy at 0 K (Hartree): -400.747225
Internal energy at 298.15 K (Hartree): -400.73946
Enthalpy at 298.15 K (Hartree): -400.738516
Free energy at 298.15 K (Hartree): -400.779303
Heat capacity at 298.15 K (cal/mol K): 29.749
Atomization energy at 0 K (kcal/mol): -1675.1164502301
Atomization energy at 298.15 K (kcal/mol): -1684.4650793121
Atomization enthalpy at 298.15 K (kcal/mol): -1693.354999315
Atomization free energy at 298.15 K (kcal/mol): -1565.7391214941