Molecule SMILES: CC(=O)NC1=CCOC1
Rotational constants A, B, C (GHz): 4.54511, 0.91119, 0.77
Dipole moment mu (Debye): 3.3511
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1454.5247
Zero-point vibrational energy (Hartree): 0.146843
Internal energy at 0 K (Hartree): -439.12335
Internal energy at 298.15 K (Hartree): -439.11399
Enthalpy at 298.15 K (Hartree): -439.113046
Free energy at 298.15 K (Hartree): -439.160204
Heat capacity at 298.15 K (cal/mol K): 32.377
Atomization energy at 0 K (kcal/mol): -1774.1198001781
Atomization energy at 298.15 K (kcal/mol): -1784.2440303841
Atomization enthalpy at 298.15 K (kcal/mol): -1794.319942397
Atomization free energy at 298.15 K (kcal/mol): -1654.1124689821