Molecule SMILES: CC12CC(C1)C(O2)C#N
Rotational constants A, B, C (GHz): 3.4581, 1.29311, 1.17556
Dipole moment mu (Debye): 4.627
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1099.7127
Zero-point vibrational energy (Hartree): 0.148324
Internal energy at 0 K (Hartree): -401.948203
Internal energy at 298.15 K (Hartree): -401.940426
Enthalpy at 298.15 K (Hartree): -401.939482
Free energy at 298.15 K (Hartree): -401.98028
Heat capacity at 298.15 K (cal/mol K): 30.568
Atomization energy at 0 K (kcal/mol): -1800.889334118
Atomization energy at 298.15 K (kcal/mol): -1812.0075385801
Atomization enthalpy at 298.15 K (kcal/mol): -1822.083450593
Atomization free energy at 298.15 K (kcal/mol): -1678.1404161011