Molecule SMILES: CC12CC(OC1)C21CN1
Rotational constants A, B, C (GHz): 2.29623, 1.86016, 1.4737
Dipole moment mu (Debye): 2.4213
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1000.2037
Zero-point vibrational energy (Hartree): 0.172029
Internal energy at 0 K (Hartree): -403.095784
Internal energy at 298.15 K (Hartree): -403.087929
Enthalpy at 298.15 K (Hartree): -403.086985
Free energy at 298.15 K (Hartree): -403.127591
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1893.155119933
Atomization energy at 298.15 K (kcal/mol): -1906.001484181
Atomization enthalpy at 298.15 K (kcal/mol): -1917.263388204
Atomization free energy at 298.15 K (kcal/mol): -1756.865812714