Molecule SMILES: OCC1C2C3C4C3N1C24
Rotational constants A, B, C (GHz): 4.08128, 1.3667, 1.3387
Dipole moment mu (Debye): 2.6827
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1001.1707
Zero-point vibrational energy (Hartree): 0.14946
Internal energy at 0 K (Hartree): -401.841379
Internal energy at 298.15 K (Hartree): -401.834497
Enthalpy at 298.15 K (Hartree): -401.833552
Free energy at 298.15 K (Hartree): -401.872787
Heat capacity at 298.15 K (cal/mol K): 27.992
Atomization energy at 0 K (kcal/mol): -1733.8563127021
Atomization energy at 298.15 K (kcal/mol): -1745.5361377191
Atomization enthalpy at 298.15 K (kcal/mol): -1755.611422223
Atomization free energy at 298.15 K (kcal/mol): -1610.6875911641