Molecule SMILES: OCC1C2C3C2N2C3C12
Rotational constants A, B, C (GHz): 3.9058, 1.38437, 1.24423
Dipole moment mu (Debye): 3.0805
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1029.2439
Zero-point vibrational energy (Hartree): 0.149464
Internal energy at 0 K (Hartree): -401.878762
Internal energy at 298.15 K (Hartree): -401.871674
Enthalpy at 298.15 K (Hartree): -401.87073
Free energy at 298.15 K (Hartree): -401.910358
Heat capacity at 298.15 K (cal/mol K): 28.404
Atomization energy at 0 K (kcal/mol): -1757.3144816491
Atomization energy at 298.15 K (kcal/mol): -1768.865039812
Atomization enthalpy at 298.15 K (kcal/mol): -1778.940951825
Atomization free energy at 298.15 K (kcal/mol): -1634.2637318031