Molecule SMILES: O=C1CN2C3C4OC13C24
Rotational constants A, B, C (GHz): 3.33527, 1.97749, 1.46014
Dipole moment mu (Debye): 2.6191
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 844.11
Zero-point vibrational energy (Hartree): 0.101117
Internal energy at 0 K (Hartree): -436.546971
Internal energy at 298.15 K (Hartree): -436.541006
Enthalpy at 298.15 K (Hartree): -436.540062
Free energy at 298.15 K (Hartree): -436.577195
Heat capacity at 298.15 K (cal/mol K): 24.488
Atomization energy at 0 K (kcal/mol): -1413.122030095
Atomization energy at 298.15 K (kcal/mol): -1421.8224423801
Atomization enthalpy at 298.15 K (kcal/mol): -1429.526370373
Atomization free energy at 298.15 K (kcal/mol): -1315.696237773