Molecule SMILES: COCc1c(non1)N
Rotational constants A, B, C (GHz): 3.49133, 1.11338, 0.87415
Dipole moment mu (Debye): 5.079
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1283.6538
Zero-point vibrational energy (Hartree): 0.124183
Internal energy at 0 K (Hartree): -471.152745
Internal energy at 298.15 K (Hartree): -471.144165
Enthalpy at 298.15 K (Hartree): -471.143221
Free energy at 298.15 K (Hartree): -471.18648
Heat capacity at 298.15 K (cal/mol K): 30.804
Atomization energy at 0 K (kcal/mol): -1495.357084545
Atomization energy at 298.15 K (kcal/mol): -1504.192411265
Atomization enthalpy at 298.15 K (kcal/mol): -1513.082331268
Atomization free energy at 298.15 K (kcal/mol): -1386.147300712