Molecule SMILES: CC(=O)c1ncc(o1)N
Rotational constants A, B, C (GHz): 4.13787, 1.12366, 0.88919
Dipole moment mu (Debye): 4.2307
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1247.9431
Zero-point vibrational energy (Hartree): 0.112118
Internal energy at 0 K (Hartree): -453.99954
Internal energy at 298.15 K (Hartree): -453.990937
Enthalpy at 298.15 K (Hartree): -453.989993
Free energy at 298.15 K (Hartree): -454.033521
Heat capacity at 298.15 K (cal/mol K): 30.673
Atomization energy at 0 K (kcal/mol): -1548.1663594581
Atomization energy at 298.15 K (kcal/mol): -1556.099328236
Atomization enthalpy at 298.15 K (kcal/mol): -1564.396252234
Atomization free energy at 298.15 K (kcal/mol): -1446.104530644