Molecule SMILES: c1c(c[nH]c1CC=O)N
Rotational constants A, B, C (GHz): 4.98261, 0.87024, 0.78902
Dipole moment mu (Debye): 1.7152
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 1418.7428
Zero-point vibrational energy (Hartree): 0.136237
Internal energy at 0 K (Hartree): -418.046644
Internal energy at 298.15 K (Hartree): -418.037614
Enthalpy at 298.15 K (Hartree): -418.03667
Free energy at 298.15 K (Hartree): -418.081608
Heat capacity at 298.15 K (cal/mol K): 32.639
Atomization energy at 0 K (kcal/mol): -1714.057776243
Atomization energy at 298.15 K (kcal/mol): -1723.5005316751
Atomization enthalpy at 298.15 K (kcal/mol): -1732.983447683
Atomization free energy at 298.15 K (kcal/mol): -1599.497850676