Molecule SMILES: COCc1c(onn1)N
Rotational constants A, B, C (GHz): 3.50953, 1.11097, 0.86848
Dipole moment mu (Debye): 5.0737
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1287.4529
Zero-point vibrational energy (Hartree): 0.123235
Internal energy at 0 K (Hartree): -471.173581
Internal energy at 298.15 K (Hartree): -471.164711
Enthalpy at 298.15 K (Hartree): -471.163767
Free energy at 298.15 K (Hartree): -471.207591
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1508.4318620691
Atomization energy at 298.15 K (kcal/mol): -1517.0852111791
Atomization enthalpy at 298.15 K (kcal/mol): -1525.9751311821
Atomization free energy at 298.15 K (kcal/mol): -1399.3946432111