Molecule SMILES: O1C2C3C4C3N3C2C3C14
Rotational constants A, B, C (GHz): 2.89162, 2.69142, 2.28168
Dipole moment mu (Debye): 0.8302
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 711.7742
Zero-point vibrational energy (Hartree): 0.129268
Internal energy at 0 K (Hartree): -400.713806
Internal energy at 298.15 K (Hartree): -400.709028
Enthalpy at 298.15 K (Hartree): -400.708083
Free energy at 298.15 K (Hartree): -400.742668
Heat capacity at 298.15 K (cal/mol K): 22.125
Atomization energy at 0 K (kcal/mol): -1654.145726959
Atomization energy at 298.15 K (kcal/mol): -1665.368725424
Atomization enthalpy at 298.15 K (kcal/mol): -1674.258017918
Atomization free energy at 298.15 K (kcal/mol): -1542.7503292791