Molecule SMILES: COCc1cc(on1)N
Rotational constants A, B, C (GHz): 5.0214, 0.82206, 0.72473
Dipole moment mu (Debye): 2.8724
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1539.723
Zero-point vibrational energy (Hartree): 0.135488
Internal energy at 0 K (Hartree): -455.127767
Internal energy at 298.15 K (Hartree): -455.118752
Enthalpy at 298.15 K (Hartree): -455.117808
Free energy at 298.15 K (Hartree): -455.162291
Heat capacity at 298.15 K (cal/mol K): 32.214
Atomization energy at 0 K (kcal/mol): -1628.2873360871
Atomization energy at 298.15 K (kcal/mol): -1637.738876645
Atomization enthalpy at 298.15 K (kcal/mol): -1647.221792653
Atomization free energy at 298.15 K (kcal/mol): -1513.195282888