Molecule SMILES: O=C1OC2OCC3C2N13
Rotational constants A, B, C (GHz): 3.11811, 1.88759, 1.67377
Dipole moment mu (Debye): 4.5786
Isotropic polarizability alpha (Bohr^3): 59.2
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 822.0814
Zero-point vibrational energy (Hartree): 0.103644
Internal energy at 0 K (Hartree): -473.837999
Internal energy at 298.15 K (Hartree): -473.832009
Enthalpy at 298.15 K (Hartree): -473.831065
Free energy at 298.15 K (Hartree): -473.868536
Heat capacity at 298.15 K (cal/mol K): 23.625
Atomization energy at 0 K (kcal/mol): -1459.0688665841
Atomization energy at 298.15 K (kcal/mol): -1467.7529636351
Atomization enthalpy at 298.15 K (kcal/mol): -1475.4568916281
Atomization free energy at 298.15 K (kcal/mol): -1361.583460907