Molecule SMILES: CCOC12CN3C1CC23
Rotational constants A, B, C (GHz): 3.82865, 1.10262, 0.99249
Dipole moment mu (Debye): 1.8678
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1279.1933
Zero-point vibrational energy (Hartree): 0.170513
Internal energy at 0 K (Hartree): -403.047441
Internal energy at 298.15 K (Hartree): -403.039125
Enthalpy at 298.15 K (Hartree): -403.038181
Free energy at 298.15 K (Hartree): -403.08105
Heat capacity at 298.15 K (cal/mol K): 31.611
Atomization energy at 0 K (kcal/mol): -1862.819452346
Atomization energy at 298.15 K (kcal/mol): -1875.376534945
Atomization enthalpy at 298.15 K (kcal/mol): -1886.638438968
Atomization free energy at 298.15 K (kcal/mol): -1727.660916345