Molecule SMILES: CCOc1c(nno1)C
Rotational constants A, B, C (GHz): 3.25785, 1.08952, 0.82917
Dipole moment mu (Debye): 4.243
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1373.3259
Zero-point vibrational energy (Hartree): 0.133349
Internal energy at 0 K (Hartree): -455.129996
Internal energy at 298.15 K (Hartree): -455.120531
Enthalpy at 298.15 K (Hartree): -455.119586
Free energy at 298.15 K (Hartree): -455.16554
Heat capacity at 298.15 K (cal/mol K): 32.491
Atomization energy at 0 K (kcal/mol): -1629.6860536481
Atomization energy at 298.15 K (kcal/mol): -1638.855215156
Atomization enthalpy at 298.15 K (kcal/mol): -1648.337503655
Atomization free energy at 298.15 K (kcal/mol): -1515.2340596291