Molecule SMILES: CC1C2CC(=O)C12C#N
Rotational constants A, B, C (GHz): 2.14299, 1.59064, 1.20792
Dipole moment mu (Debye): 5.645
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1081.1974
Zero-point vibrational energy (Hartree): 0.123607
Internal energy at 0 K (Hartree): -400.757901
Internal energy at 298.15 K (Hartree): -400.749604
Enthalpy at 298.15 K (Hartree): -400.74866
Free energy at 298.15 K (Hartree): -400.790896
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -1681.8157363141
Atomization energy at 298.15 K (kcal/mol): -1690.830530608
Atomization enthalpy at 298.15 K (kcal/mol): -1699.720450611
Atomization free energy at 298.15 K (kcal/mol): -1573.013833331