Molecule SMILES: CC12CC(C1)(C#N)C2O
Rotational constants A, B, C (GHz): 3.09967, 1.28346, 1.07205
Dipole moment mu (Debye): 3.6835
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1154.7891
Zero-point vibrational energy (Hartree): 0.147371
Internal energy at 0 K (Hartree): -401.923376
Internal energy at 298.15 K (Hartree): -401.914849
Enthalpy at 298.15 K (Hartree): -401.913905
Free energy at 298.15 K (Hartree): -401.956145
Heat capacity at 298.15 K (cal/mol K): 32.754
Atomization energy at 0 K (kcal/mol): -1785.3101681751
Atomization energy at 298.15 K (kcal/mol): -1795.9577408871
Atomization enthalpy at 298.15 K (kcal/mol): -1806.0336529
Atomization free energy at 298.15 K (kcal/mol): -1662.9954863861