Molecule SMILES: COC1CC23CN(C2)C13
Rotational constants A, B, C (GHz): 4.09846, 1.1977, 1.12136
Dipole moment mu (Debye): 2.9351
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1167.22
Zero-point vibrational energy (Hartree): 0.170927
Internal energy at 0 K (Hartree): -402.973157
Internal energy at 298.15 K (Hartree): -402.9652
Enthalpy at 298.15 K (Hartree): -402.964256
Free energy at 298.15 K (Hartree): -403.005523
Heat capacity at 298.15 K (cal/mol K): 31.368
Atomization energy at 0 K (kcal/mol): -1816.2055737901
Atomization energy at 298.15 K (kcal/mol): -1828.9879321201
Atomization enthalpy at 298.15 K (kcal/mol): -1840.249836143
Atomization free energy at 298.15 K (kcal/mol): -1680.267044102