Molecule SMILES: COCc1cc([nH]c1)N
Rotational constants A, B, C (GHz): 6.39746, 0.75037, 0.67907
Dipole moment mu (Debye): 1.301
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1651.7483
Zero-point vibrational energy (Hartree): 0.159545
Internal energy at 0 K (Hartree): -419.223387
Internal energy at 298.15 K (Hartree): -419.213664
Enthalpy at 298.15 K (Hartree): -419.21272
Free energy at 298.15 K (Hartree): -419.259173
Heat capacity at 298.15 K (cal/mol K): 34.521
Atomization energy at 0 K (kcal/mol): -1824.622979516
Atomization energy at 298.15 K (kcal/mol): -1835.4079766991
Atomization enthalpy at 298.15 K (kcal/mol): -1846.076884717
Atomization free energy at 298.15 K (kcal/mol): -1697.207904575