Molecule SMILES: Cc1c(n[nH]n1)COC
Rotational constants A, B, C (GHz): 3.23626, 1.10032, 0.8628
Dipole moment mu (Debye): 1.2221
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1342.2243
Zero-point vibrational energy (Hartree): 0.148048
Internal energy at 0 K (Hartree): -435.266782
Internal energy at 298.15 K (Hartree): -435.25754
Enthalpy at 298.15 K (Hartree): -435.256595
Free energy at 298.15 K (Hartree): -435.301737
Heat capacity at 298.15 K (cal/mol K): 32.091
Atomization energy at 0 K (kcal/mol): -1703.249561227
Atomization energy at 298.15 K (kcal/mol): -1713.447209986
Atomization enthalpy at 298.15 K (kcal/mol): -1723.52249449
Atomization free energy at 298.15 K (kcal/mol): -1581.6904002741