Molecule SMILES: CC12CC(C1)(C2)OC=N
Rotational constants A, B, C (GHz): 5.15331, 0.88629, 0.8671
Dipole moment mu (Debye): 3.7357
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1410.6387
Zero-point vibrational energy (Hartree): 0.170335
Internal energy at 0 K (Hartree): -403.106635
Internal energy at 298.15 K (Hartree): -403.097774
Enthalpy at 298.15 K (Hartree): -403.09683
Free energy at 298.15 K (Hartree): -403.141015
Heat capacity at 298.15 K (cal/mol K): 33.271
Atomization energy at 0 K (kcal/mol): -1899.964220092
Atomization energy at 298.15 K (kcal/mol): -1912.1793102861
Atomization enthalpy at 298.15 K (kcal/mol): -1923.441214309
Atomization free energy at 298.15 K (kcal/mol): -1765.2894935301