Molecule SMILES: COC1C2N3CC2(O)C13
Rotational constants A, B, C (GHz): 3.71682, 1.19836, 1.05698
Dipole moment mu (Debye): 2.6975
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1177.0908
Zero-point vibrational energy (Hartree): 0.146398
Internal energy at 0 K (Hartree): -438.96746
Internal energy at 298.15 K (Hartree): -438.959252
Enthalpy at 298.15 K (Hartree): -438.958308
Free energy at 298.15 K (Hartree): -439.000374
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -1676.2974221681
Atomization energy at 298.15 K (kcal/mol): -1687.1445427421
Atomization enthalpy at 298.15 K (kcal/mol): -1697.220454755
Atomization free energy at 298.15 K (kcal/mol): -1553.817705512