Molecule SMILES: CCOc1nc(no1)C
Rotational constants A, B, C (GHz): 6.64638, 0.83461, 0.75196
Dipole moment mu (Debye): 1.9629
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1520.9468
Zero-point vibrational energy (Hartree): 0.135029
Internal energy at 0 K (Hartree): -455.160048
Internal energy at 298.15 K (Hartree): -455.151096
Enthalpy at 298.15 K (Hartree): -455.150151
Free energy at 298.15 K (Hartree): -455.194514
Heat capacity at 298.15 K (cal/mol K): 31.328
Atomization energy at 0 K (kcal/mol): -1648.5439541161
Atomization energy at 298.15 K (kcal/mol): -1658.0350277411
Atomization enthalpy at 298.15 K (kcal/mol): -1667.51731624
Atomization free energy at 298.15 K (kcal/mol): -1533.4155053951