Molecule SMILES: c1c[nH]c(c1N)CC=O
Rotational constants A, B, C (GHz): 2.91078, 1.21793, 0.91178
Dipole moment mu (Debye): 2.3277
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.1827
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 1246.6318
Zero-point vibrational energy (Hartree): 0.136196
Internal energy at 0 K (Hartree): -418.046374
Internal energy at 298.15 K (Hartree): -418.03724
Enthalpy at 298.15 K (Hartree): -418.036296
Free energy at 298.15 K (Hartree): -418.081594
Heat capacity at 298.15 K (cal/mol K): 32.568
Atomization energy at 0 K (kcal/mol): -1713.8883488131
Atomization energy at 298.15 K (kcal/mol): -1723.265843309
Atomization enthalpy at 298.15 K (kcal/mol): -1732.748759317
Atomization free energy at 298.15 K (kcal/mol): -1599.48906555