Molecule SMILES: c1c[nH]c(c1CC=O)N
Rotational constants A, B, C (GHz): 3.03651, 1.29838, 0.99124
Dipole moment mu (Debye): 2.3929
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1171.9636
Zero-point vibrational energy (Hartree): 0.136738
Internal energy at 0 K (Hartree): -418.05041
Internal energy at 298.15 K (Hartree): -418.041705
Enthalpy at 298.15 K (Hartree): -418.04076
Free energy at 298.15 K (Hartree): -418.084004
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1716.420975137
Atomization energy at 298.15 K (kcal/mol): -1726.067670994
Atomization enthalpy at 298.15 K (kcal/mol): -1735.549959493
Atomization free energy at 298.15 K (kcal/mol): -1601.00136224