Molecule SMILES: C1CN2C3C4OC4C1C23
Rotational constants A, B, C (GHz): 2.74086, 2.17167, 1.83715
Dipole moment mu (Debye): 2.005
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 836.6657
Zero-point vibrational energy (Hartree): 0.151381
Internal energy at 0 K (Hartree): -401.903666
Internal energy at 298.15 K (Hartree): -401.897609
Enthalpy at 298.15 K (Hartree): -401.896665
Free energy at 298.15 K (Hartree): -401.933715
Heat capacity at 298.15 K (cal/mol K): 26.128
Atomization energy at 0 K (kcal/mol): -1772.941965785
Atomization energy at 298.15 K (kcal/mol): -1785.139485727
Atomization enthalpy at 298.15 K (kcal/mol): -1795.21539774
Atomization free energy at 298.15 K (kcal/mol): -1648.920459516