Molecule SMILES: c1c(non1)CC(=O)N
Rotational constants A, B, C (GHz): 4.55172, 0.99318, 0.85791
Dipole moment mu (Debye): 5.3552
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1261.7528
Zero-point vibrational energy (Hartree): 0.101023
Internal energy at 0 K (Hartree): -469.999755
Internal energy at 298.15 K (Hartree): -469.991653
Enthalpy at 298.15 K (Hartree): -469.990709
Free energy at 298.15 K (Hartree): -470.03391
Heat capacity at 298.15 K (cal/mol K): 28.53
Atomization energy at 0 K (kcal/mol): -1399.697102549
Atomization energy at 298.15 K (kcal/mol): -1407.055273083
Atomization enthalpy at 298.15 K (kcal/mol): -1414.759201076
Atomization free energy at 298.15 K (kcal/mol): -1304.121834268