Molecule SMILES: COCc1cc(no1)N
Rotational constants A, B, C (GHz): 4.92331, 0.83122, 0.7182
Dipole moment mu (Debye): 2.8901
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1543.0114
Zero-point vibrational energy (Hartree): 0.135624
Internal energy at 0 K (Hartree): -455.126344
Internal energy at 298.15 K (Hartree): -455.117336
Enthalpy at 298.15 K (Hartree): -455.116392
Free energy at 298.15 K (Hartree): -455.161049
Heat capacity at 298.15 K (cal/mol K): 32.021
Atomization energy at 0 K (kcal/mol): -1627.3943907801
Atomization energy at 298.15 K (kcal/mol): -1636.8503239011
Atomization enthalpy at 298.15 K (kcal/mol): -1646.3332399091
Atomization free energy at 298.15 K (kcal/mol): -1512.41591671