Molecule SMILES: COCc1coc(n1)N
Rotational constants A, B, C (GHz): 6.55862, 0.78622, 0.70878
Dipole moment mu (Debye): 1.1512
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1560.8347
Zero-point vibrational energy (Hartree): 0.136019
Internal energy at 0 K (Hartree): -455.166146
Internal energy at 298.15 K (Hartree): -455.157155
Enthalpy at 298.15 K (Hartree): -455.15621
Free energy at 298.15 K (Hartree): -455.200639
Heat capacity at 298.15 K (cal/mol K): 31.98
Atomization energy at 0 K (kcal/mol): -1652.3705039981
Atomization energy at 298.15 K (kcal/mol): -1661.8371047721
Atomization enthalpy at 298.15 K (kcal/mol): -1671.319393271
Atomization free energy at 298.15 K (kcal/mol): -1537.2589980201