Molecule SMILES: c1c(n[nH]n1)OC2CC2
Rotational constants A, B, C (GHz): 5.57671, 0.97386, 0.87849
Dipole moment mu (Debye): 1.3408
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1291.6241
Zero-point vibrational energy (Hartree): 0.126038
Internal energy at 0 K (Hartree): -434.04208
Internal energy at 298.15 K (Hartree): -434.034424
Enthalpy at 298.15 K (Hartree): -434.03348
Free energy at 298.15 K (Hartree): -434.075259
Heat capacity at 298.15 K (cal/mol K): 28.241
Atomization energy at 0 K (kcal/mol): -1562.589653823
Atomization energy at 298.15 K (kcal/mol): -1572.005426368
Atomization enthalpy at 298.15 K (kcal/mol): -1580.895346371
Atomization free energy at 298.15 K (kcal/mol): -1453.286998658