Molecule SMILES: COC1C2CN2C11CC1
Rotational constants A, B, C (GHz): 2.50913, 1.52921, 1.14866
Dipole moment mu (Debye): 1.7251
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1145.0332
Zero-point vibrational energy (Hartree): 0.170315
Internal energy at 0 K (Hartree): -403.072746
Internal energy at 298.15 K (Hartree): -403.064169
Enthalpy at 298.15 K (Hartree): -403.063225
Free energy at 298.15 K (Hartree): -403.10602
Heat capacity at 298.15 K (cal/mol K): 32.703
Atomization energy at 0 K (kcal/mol): -1878.698567591
Atomization energy at 298.15 K (kcal/mol): -1891.0918703411
Atomization enthalpy at 298.15 K (kcal/mol): -1902.353774364
Atomization free energy at 298.15 K (kcal/mol): -1743.329816075