Molecule SMILES: COCc1cnc(o1)N
Rotational constants A, B, C (GHz): 4.57932, 0.86103, 0.75962
Dipole moment mu (Debye): 1.6469
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1494.7755
Zero-point vibrational energy (Hartree): 0.136236
Internal energy at 0 K (Hartree): -455.166218
Internal energy at 298.15 K (Hartree): -455.157325
Enthalpy at 298.15 K (Hartree): -455.156381
Free energy at 298.15 K (Hartree): -455.200589
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1652.4156846461
Atomization energy at 298.15 K (kcal/mol): -1661.9437813021
Atomization enthalpy at 298.15 K (kcal/mol): -1671.4266973101
Atomization free energy at 298.15 K (kcal/mol): -1537.22762257