Molecule SMILES: CC12CCC1(C#N)C2O
Rotational constants A, B, C (GHz): 2.10546, 1.61964, 1.28483
Dipole moment mu (Debye): 3.8573
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1079.3927
Zero-point vibrational energy (Hartree): 0.146852
Internal energy at 0 K (Hartree): -401.940649
Internal energy at 298.15 K (Hartree): -401.931726
Enthalpy at 298.15 K (Hartree): -401.930781
Free energy at 298.15 K (Hartree): -401.9739
Heat capacity at 298.15 K (cal/mol K): 33.409
Atomization energy at 0 K (kcal/mol): -1796.1491311321
Atomization energy at 298.15 K (kcal/mol): -1806.5482102801
Atomization enthalpy at 298.15 K (kcal/mol): -1816.623494784
Atomization free energy at 298.15 K (kcal/mol): -1674.1369086811