Molecule SMILES: O=CCN1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.40179, 1.00074, 0.92393
Dipole moment mu (Debye): 4.4277
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1243.9255
Zero-point vibrational energy (Hartree): 0.121388
Internal energy at 0 K (Hartree): -437.774459
Internal energy at 298.15 K (Hartree): -437.766505
Enthalpy at 298.15 K (Hartree): -437.765561
Free energy at 298.15 K (Hartree): -437.809043
Heat capacity at 298.15 K (cal/mol K): 29.153
Atomization energy at 0 K (kcal/mol): -1555.530177573
Atomization energy at 298.15 K (kcal/mol): -1564.7595799451
Atomization enthalpy at 298.15 K (kcal/mol): -1573.649499948
Atomization free energy at 298.15 K (kcal/mol): -1447.469362719