Molecule SMILES: CC12CC3(C#N)C(O1)C23
Rotational constants A, B, C (GHz): 4.5513, 1.19814, 1.10314
Dipole moment mu (Debye): 4.24
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1099.9209
Zero-point vibrational energy (Hartree): 0.123839
Internal energy at 0 K (Hartree): -400.705737
Internal energy at 298.15 K (Hartree): -400.698184
Enthalpy at 298.15 K (Hartree): -400.697239
Free energy at 298.15 K (Hartree): -400.737552
Heat capacity at 298.15 K (cal/mol K): 29.364
Atomization energy at 0 K (kcal/mol): -1649.082356838
Atomization energy at 298.15 K (kcal/mol): -1658.5640178281
Atomization enthalpy at 298.15 K (kcal/mol): -1667.453310322
Atomization free energy at 298.15 K (kcal/mol): -1539.5399932351