Molecule SMILES: CC1C2OC1(C#N)C2C
Rotational constants A, B, C (GHz): 1.9233, 1.71123, 1.20857
Dipole moment mu (Debye): 4.5879
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1119.8412
Zero-point vibrational energy (Hartree): 0.146287
Internal energy at 0 K (Hartree): -401.896749
Internal energy at 298.15 K (Hartree): -401.888072
Enthalpy at 298.15 K (Hartree): -401.887128
Free energy at 298.15 K (Hartree): -401.929832
Heat capacity at 298.15 K (cal/mol K): 32.704
Atomization energy at 0 K (kcal/mol): -1768.6014860321
Atomization energy at 298.15 K (kcal/mol): -1779.1549323941
Atomization enthalpy at 298.15 K (kcal/mol): -1789.230844407
Atomization free energy at 298.15 K (kcal/mol): -1646.483842069