Molecule SMILES: CC(=O)c1c(c[nH]n1)N
Rotational constants A, B, C (GHz): 2.66678, 1.57318, 0.99672
Dipole moment mu (Debye): 3.8182
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1133.8727
Zero-point vibrational energy (Hartree): 0.125541
Internal energy at 0 K (Hartree): -434.112926
Internal energy at 298.15 K (Hartree): -434.104454
Enthalpy at 298.15 K (Hartree): -434.10351
Free energy at 298.15 K (Hartree): -434.146264
Heat capacity at 298.15 K (cal/mol K): 31.436
Atomization energy at 0 K (kcal/mol): -1607.046156437
Atomization energy at 298.15 K (kcal/mol): -1615.949881638
Atomization enthalpy at 298.15 K (kcal/mol): -1624.839801641
Atomization free energy at 298.15 K (kcal/mol): -1497.843275203