Molecule SMILES: c1c(c(no1)N)CC=O
Rotational constants A, B, C (GHz): 3.08106, 1.32159, 1.01123
Dipole moment mu (Debye): 3.4638
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1122.1013
Zero-point vibrational energy (Hartree): 0.11284
Internal energy at 0 K (Hartree): -453.948942
Internal energy at 298.15 K (Hartree): -453.940848
Enthalpy at 298.15 K (Hartree): -453.939904
Free energy at 298.15 K (Hartree): -453.982088
Heat capacity at 298.15 K (cal/mol K): 29.49
Atomization energy at 0 K (kcal/mol): -1516.415659076
Atomization energy at 298.15 K (kcal/mol): -1524.668029935
Atomization enthalpy at 298.15 K (kcal/mol): -1532.964953933
Atomization free energy at 298.15 K (kcal/mol): -1413.829860247