Molecule SMILES: CC1C2COC2C11CN1
Rotational constants A, B, C (GHz): 2.37419, 1.71917, 1.27232
Dipole moment mu (Debye): 2.821
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1066.4881
Zero-point vibrational energy (Hartree): 0.171641
Internal energy at 0 K (Hartree): -403.082384
Internal energy at 298.15 K (Hartree): -403.07423
Enthalpy at 298.15 K (Hartree): -403.073286
Free energy at 298.15 K (Hartree): -403.115161
Heat capacity at 298.15 K (cal/mol K): 31.683
Atomization energy at 0 K (kcal/mol): -1884.7464993331
Atomization energy at 298.15 K (kcal/mol): -1897.40523839
Atomization enthalpy at 298.15 K (kcal/mol): -1908.667142413
Atomization free energy at 298.15 K (kcal/mol): -1749.065875844