Molecule SMILES: CC1C2COC(C#N)C12
Rotational constants A, B, C (GHz): 2.59043, 1.5377, 1.27367
Dipole moment mu (Debye): 4.7551
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1049.6326
Zero-point vibrational energy (Hartree): 0.148788
Internal energy at 0 K (Hartree): -401.95116
Internal energy at 298.15 K (Hartree): -401.943055
Enthalpy at 298.15 K (Hartree): -401.942111
Free energy at 298.15 K (Hartree): -401.983808
Heat capacity at 298.15 K (cal/mol K): 30.641
Atomization energy at 0 K (kcal/mol): -1802.7448782311
Atomization energy at 298.15 K (kcal/mol): -1813.6572597411
Atomization enthalpy at 298.15 K (kcal/mol): -1823.733171754
Atomization free energy at 298.15 K (kcal/mol): -1680.354267853