Molecule SMILES: C1C2OC34CN(C3)C4C12
Rotational constants A, B, C (GHz): 3.65526, 1.68783, 1.54248
Dipole moment mu (Debye): 1.3415
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 909.6068
Zero-point vibrational energy (Hartree): 0.150429
Internal energy at 0 K (Hartree): -401.814628
Internal energy at 298.15 K (Hartree): -401.808433
Enthalpy at 298.15 K (Hartree): -401.807489
Free energy at 298.15 K (Hartree): -401.844715
Heat capacity at 298.15 K (cal/mol K): 27.101
Atomization energy at 0 K (kcal/mol): -1717.0698194431
Atomization energy at 298.15 K (kcal/mol): -1729.180743143
Atomization enthalpy at 298.15 K (kcal/mol): -1739.256655156
Atomization free energy at 298.15 K (kcal/mol): -1593.072158516