Molecule SMILES: CCOC1C2C3CN2C13
Rotational constants A, B, C (GHz): 5.71724, 0.88525, 0.87348
Dipole moment mu (Debye): 1.4929
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1419.2171
Zero-point vibrational energy (Hartree): 0.170644
Internal energy at 0 K (Hartree): -403.037098
Internal energy at 298.15 K (Hartree): -403.028861
Enthalpy at 298.15 K (Hartree): -403.027917
Free energy at 298.15 K (Hartree): -403.070689
Heat capacity at 298.15 K (cal/mol K): 31.072
Atomization energy at 0 K (kcal/mol): -1856.3291267591
Atomization energy at 298.15 K (kcal/mol): -1868.935782569
Atomization enthalpy at 298.15 K (kcal/mol): -1880.197686592
Atomization free energy at 298.15 K (kcal/mol): -1721.159295596