Molecule SMILES: COC1CN2C3CC3C12
Rotational constants A, B, C (GHz): 3.29488, 1.36213, 1.21971
Dipole moment mu (Debye): 1.2681
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1107.9123
Zero-point vibrational energy (Hartree): 0.171671
Internal energy at 0 K (Hartree): -403.056974
Internal energy at 298.15 K (Hartree): -403.049078
Enthalpy at 298.15 K (Hartree): -403.048134
Free energy at 298.15 K (Hartree): -403.089386
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -1868.801495643
Atomization energy at 298.15 K (kcal/mol): -1881.6221320221
Atomization enthalpy at 298.15 K (kcal/mol): -1892.884036045
Atomization free energy at 298.15 K (kcal/mol): -1732.8918313691