Molecule SMILES: C1OC2=NC3C4OC13C24
Rotational constants A, B, C (GHz): 3.11269, 1.74272, 1.18125
Dipole moment mu (Debye): 2.0979
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 966.9014
Zero-point vibrational energy (Hartree): 0.102144
Internal energy at 0 K (Hartree): -436.703768
Internal energy at 298.15 K (Hartree): -436.697139
Enthalpy at 298.15 K (Hartree): -436.696195
Free energy at 298.15 K (Hartree): -436.734985
Heat capacity at 298.15 K (cal/mol K): 25.549
Atomization energy at 0 K (kcal/mol): -1511.5135587681
Atomization energy at 298.15 K (kcal/mol): -1519.7973050771
Atomization enthalpy at 298.15 K (kcal/mol): -1527.50123307
Atomization free energy at 298.15 K (kcal/mol): -1414.710882883