Molecule SMILES: CC1(O)CC=CC11CN1
Rotational constants A, B, C (GHz): 2.13583, 1.87724, 1.38284
Dipole moment mu (Debye): 2.8754
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1034.203
Zero-point vibrational energy (Hartree): 0.170885
Internal energy at 0 K (Hartree): -403.134772
Internal energy at 298.15 K (Hartree): -403.126146
Enthalpy at 298.15 K (Hartree): -403.125202
Free energy at 298.15 K (Hartree): -403.167369
Heat capacity at 298.15 K (cal/mol K): 34.304
Atomization energy at 0 K (kcal/mol): -1917.6204408251
Atomization energy at 298.15 K (kcal/mol): -1929.982995634
Atomization enthalpy at 298.15 K (kcal/mol): -1941.244899657
Atomization free energy at 298.15 K (kcal/mol): -1781.826865716