Molecule SMILES: O=C1NC2C3C4OC13C24
Rotational constants A, B, C (GHz): 3.45311, 1.94633, 1.47153
Dipole moment mu (Debye): 4.8138
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 840.0681
Zero-point vibrational energy (Hartree): 0.102035
Internal energy at 0 K (Hartree): -436.580603
Internal energy at 298.15 K (Hartree): -436.574673
Enthalpy at 298.15 K (Hartree): -436.573729
Free energy at 298.15 K (Hartree): -436.610667
Heat capacity at 298.15 K (cal/mol K): 24.704
Atomization energy at 0 K (kcal/mol): -1434.226412783
Atomization energy at 298.15 K (kcal/mol): -1442.9487878831
Atomization enthalpy at 298.15 K (kcal/mol): -1450.652715876
Atomization free energy at 298.15 K (kcal/mol): -1336.700219021