Molecule SMILES: C1OC1C12C3C4C3N1C24
Rotational constants A, B, C (GHz): 4.72195, 1.33133, 1.27216
Dipole moment mu (Debye): 2.4555
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1000.4241
Zero-point vibrational energy (Hartree): 0.124286
Internal energy at 0 K (Hartree): -400.591425
Internal energy at 298.15 K (Hartree): -400.584675
Enthalpy at 298.15 K (Hartree): -400.58373
Free energy at 298.15 K (Hartree): -400.622926
Heat capacity at 298.15 K (cal/mol K): 26.508
Atomization energy at 0 K (kcal/mol): -1577.3505480301
Atomization energy at 298.15 K (kcal/mol): -1587.336098747
Atomization enthalpy at 298.15 K (kcal/mol): -1596.225391241
Atomization free energy at 298.15 K (kcal/mol): -1467.6111466011