Molecule SMILES: COC1CC2CN3C2C13
Rotational constants A, B, C (GHz): 3.39866, 1.3744, 1.29809
Dipole moment mu (Debye): 2.7134
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1075.1666
Zero-point vibrational energy (Hartree): 0.172882
Internal energy at 0 K (Hartree): -403.095622
Internal energy at 298.15 K (Hartree): -403.087992
Enthalpy at 298.15 K (Hartree): -403.087048
Free energy at 298.15 K (Hartree): -403.127711
Heat capacity at 298.15 K (cal/mol K): 30.134
Atomization energy at 0 K (kcal/mol): -1893.0534634751
Atomization energy at 298.15 K (kcal/mol): -1906.0410172481
Atomization enthalpy at 298.15 K (kcal/mol): -1917.302921271
Atomization free energy at 298.15 K (kcal/mol): -1756.9411137941