Molecule SMILES: CC12C(O)C1CC2C#N
Rotational constants A, B, C (GHz): 2.18299, 1.54515, 1.37517
Dipole moment mu (Debye): 4.1481
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1058.087
Zero-point vibrational energy (Hartree): 0.147287
Internal energy at 0 K (Hartree): -401.936889
Internal energy at 298.15 K (Hartree): -401.928172
Enthalpy at 298.15 K (Hartree): -401.927227
Free energy at 298.15 K (Hartree): -401.969904
Heat capacity at 298.15 K (cal/mol K): 32.899
Atomization energy at 0 K (kcal/mol): -1793.7896972921
Atomization energy at 298.15 K (kcal/mol): -1804.3180432941
Atomization enthalpy at 298.15 K (kcal/mol): -1814.393327798
Atomization free energy at 298.15 K (kcal/mol): -1671.629382717