Molecule SMILES: COCc1c[nH]nc1N
Rotational constants A, B, C (GHz): 3.46254, 1.08253, 0.86026
Dipole moment mu (Debye): 2.2306
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1336.2615
Zero-point vibrational energy (Hartree): 0.149141
Internal energy at 0 K (Hartree): -435.273937
Internal energy at 298.15 K (Hartree): -435.264919
Enthalpy at 298.15 K (Hartree): -435.263975
Free energy at 298.15 K (Hartree): -435.307957
Heat capacity at 298.15 K (cal/mol K): 32.941
Atomization energy at 0 K (kcal/mol): -1707.739388122
Atomization energy at 298.15 K (kcal/mol): -1718.077598897
Atomization enthalpy at 298.15 K (kcal/mol): -1728.15351091
Atomization free energy at 298.15 K (kcal/mol): -1585.5935062541