Molecule SMILES: CC12CC3C1C3(O2)C#N
Rotational constants A, B, C (GHz): 4.01575, 1.29692, 1.1457
Dipole moment mu (Debye): 5.1493
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1073.673
Zero-point vibrational energy (Hartree): 0.123668
Internal energy at 0 K (Hartree): -400.70152
Internal energy at 298.15 K (Hartree): -400.693985
Enthalpy at 298.15 K (Hartree): -400.693041
Free energy at 298.15 K (Hartree): -400.733307
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1646.4361513851
Atomization energy at 298.15 K (kcal/mol): -1655.9291075371
Atomization enthalpy at 298.15 K (kcal/mol): -1664.81902754
Atomization free energy at 298.15 K (kcal/mol): -1536.8762175301