Molecule SMILES: c1c[nH]c(c1OC=O)N
Rotational constants A, B, C (GHz): 3.2866, 1.13099, 0.86848
Dipole moment mu (Debye): 4.6025
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1255.1123
Zero-point vibrational energy (Hartree): 0.113092
Internal energy at 0 K (Hartree): -453.988829
Internal energy at 298.15 K (Hartree): -453.980272
Enthalpy at 298.15 K (Hartree): -453.979328
Free energy at 298.15 K (Hartree): -454.022822
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1541.4451105591
Atomization energy at 298.15 K (kcal/mol): -1549.406944751
Atomization enthalpy at 298.15 K (kcal/mol): -1557.703868749
Atomization free energy at 298.15 K (kcal/mol): -1439.390811853