Molecule SMILES: Cc1[nH]c2c(n1)OCC2
Rotational constants A, B, C (GHz): 4.72899, 1.23801, 1.00169
Dipole moment mu (Debye): 4.5131
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1171.3505
Zero-point vibrational energy (Hartree): 0.138359
Internal energy at 0 K (Hartree): -418.041822
Internal energy at 298.15 K (Hartree): -418.033898
Enthalpy at 298.15 K (Hartree): -418.032954
Free energy at 298.15 K (Hartree): -418.074735
Heat capacity at 298.15 K (cal/mol K): 29.131
Atomization energy at 0 K (kcal/mol): -1711.0319278451
Atomization energy at 298.15 K (kcal/mol): -1721.1687082311
Atomization enthalpy at 298.15 K (kcal/mol): -1730.651624239
Atomization free energy at 298.15 K (kcal/mol): -1595.184981319