Molecule SMILES: OC1C2C3CN3C12
Rotational constants A, B, C (GHz): 4.93507, 2.892, 2.45586
Dipole moment mu (Debye): 1.4088
Isotropic polarizability alpha (Bohr^3): 56.37
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 589.1131
Zero-point vibrational energy (Hartree): 0.114042
Internal energy at 0 K (Hartree): -324.467888
Internal energy at 298.15 K (Hartree): -324.462139
Enthalpy at 298.15 K (Hartree): -324.461194
Free energy at 298.15 K (Hartree): -324.497015
Heat capacity at 298.15 K (cal/mol K): 22.863
Atomization energy at 0 K (kcal/mol): -1307.5260705931
Atomization energy at 298.15 K (kcal/mol): -1316.361397313
Atomization enthalpy at 298.15 K (kcal/mol): -1324.065952815
Atomization free energy at 298.15 K (kcal/mol): -1214.551199608