Molecule SMILES: CC(=O)c1cocc1N
Rotational constants A, B, C (GHz): 2.67204, 1.5131, 0.97336
Dipole moment mu (Debye): 1.6983
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1154.1712
Zero-point vibrational energy (Hartree): 0.124317
Internal energy at 0 K (Hartree): -437.935661
Internal energy at 298.15 K (Hartree): -437.927198
Enthalpy at 298.15 K (Hartree): -437.926254
Free energy at 298.15 K (Hartree): -437.968917
Heat capacity at 298.15 K (cal/mol K): 31.536
Atomization energy at 0 K (kcal/mol): -1656.6858833911
Atomization energy at 298.15 K (kcal/mol): -1665.595883682
Atomization enthalpy at 298.15 K (kcal/mol): -1674.485803685
Atomization free energy at 298.15 K (kcal/mol): -1547.791736585