Molecule SMILES: Cc1cc(=O)occ1N
Rotational constants A, B, C (GHz): 3.06951, 1.376, 0.95743
Dipole moment mu (Debye): 5.8283
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1171.5985
Zero-point vibrational energy (Hartree): 0.12475
Internal energy at 0 K (Hartree): -437.946058
Internal energy at 298.15 K (Hartree): -437.937867
Enthalpy at 298.15 K (Hartree): -437.936923
Free energy at 298.15 K (Hartree): -437.978577
Heat capacity at 298.15 K (cal/mol K): 31.185
Atomization energy at 0 K (kcal/mol): -1663.2100944641
Atomization energy at 298.15 K (kcal/mol): -1672.290777203
Atomization enthalpy at 298.15 K (kcal/mol): -1681.180697206
Atomization free energy at 298.15 K (kcal/mol): -1553.853473525