Molecule SMILES: c1c[nH]c(c1CO)N
Rotational constants A, B, C (GHz): 3.47564, 1.83231, 1.26371
Dipole moment mu (Debye): 1.7468
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.1803
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 934.8397
Zero-point vibrational energy (Hartree): 0.132729
Internal energy at 0 K (Hartree): -379.947449
Internal energy at 298.15 K (Hartree): -379.9397
Enthalpy at 298.15 K (Hartree): -379.938756
Free energy at 298.15 K (Hartree): -379.97931
Heat capacity at 298.15 K (cal/mol K): 29.432
Atomization energy at 0 K (kcal/mol): -1555.660071936
Atomization energy at 298.15 K (kcal/mol): -1565.017486144
Atomization enthalpy at 298.15 K (kcal/mol): -1573.908033656
Atomization free energy at 298.15 K (kcal/mol): -1448.280104347