Molecule SMILES: COC(=O)n1cccn1
Rotational constants A, B, C (GHz): 4.65364, 1.14612, 0.925
Dipole moment mu (Debye): 0.0627
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1209.1719
Zero-point vibrational energy (Hartree): 0.113797
Internal energy at 0 K (Hartree): -453.995582
Internal energy at 298.15 K (Hartree): -453.987624
Enthalpy at 298.15 K (Hartree): -453.98668
Free energy at 298.15 K (Hartree): -454.028842
Heat capacity at 298.15 K (cal/mol K): 28.009
Atomization energy at 0 K (kcal/mol): -1545.6826788361
Atomization energy at 298.15 K (kcal/mol): -1554.020390919
Atomization enthalpy at 298.15 K (kcal/mol): -1562.317314917
Atomization free energy at 298.15 K (kcal/mol): -1443.168416033