Molecule SMILES: C1C2C1C13OC4C1N2C34
Rotational constants A, B, C (GHz): 4.00402, 1.92625, 1.66899
Dipole moment mu (Debye): 1.2948
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 816.1183
Zero-point vibrational energy (Hartree): 0.12554
Internal energy at 0 K (Hartree): -400.569707
Internal energy at 298.15 K (Hartree): -400.564068
Enthalpy at 298.15 K (Hartree): -400.563124
Free energy at 298.15 K (Hartree): -400.599251
Heat capacity at 298.15 K (cal/mol K): 25.039
Atomization energy at 0 K (kcal/mol): -1563.7223075681
Atomization energy at 298.15 K (kcal/mol): -1574.4050207841
Atomization enthalpy at 298.15 K (kcal/mol): -1583.294940787
Atomization free energy at 298.15 K (kcal/mol): -1452.754871026