Molecule SMILES: N1C2C3OC2C2OC3C12
Rotational constants A, B, C (GHz): 2.72761, 2.62265, 2.01058
Dipole moment mu (Debye): 2.9233
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 749.1727
Zero-point vibrational energy (Hartree): 0.129032
Internal energy at 0 K (Hartree): -437.825569
Internal energy at 298.15 K (Hartree): -437.820488
Enthalpy at 298.15 K (Hartree): -437.819544
Free energy at 298.15 K (Hartree): -437.854749
Heat capacity at 298.15 K (cal/mol K): 23.017
Atomization energy at 0 K (kcal/mol): -1587.602162563
Atomization energy at 298.15 K (kcal/mol): -1598.634398292
Atomization enthalpy at 298.15 K (kcal/mol): -1607.524318295
Atomization free energy at 298.15 K (kcal/mol): -1476.150289073