Molecule SMILES: CC12CC(C1)(C#N)C2=O
Rotational constants A, B, C (GHz): 3.2712, 1.27142, 1.07189
Dipole moment mu (Debye): 5.4192
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1132.1741
Zero-point vibrational energy (Hartree): 0.123858
Internal energy at 0 K (Hartree): -400.739673
Internal energy at 298.15 K (Hartree): -400.731481
Enthalpy at 298.15 K (Hartree): -400.730537
Free energy at 298.15 K (Hartree): -400.772381
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1670.377502262
Atomization energy at 298.15 K (kcal/mol): -1679.458185001
Atomization enthalpy at 298.15 K (kcal/mol): -1688.348105004
Atomization free energy at 298.15 K (kcal/mol): -1561.3955041961