Molecule SMILES: Cc1c(oc(n1)C)OC
Rotational constants A, B, C (GHz): 2.33762, 1.44226, 0.93239
Dipole moment mu (Debye): 2.2009
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1278.6269
Zero-point vibrational energy (Hartree): 0.145894
Internal energy at 0 K (Hartree): -439.125198
Internal energy at 298.15 K (Hartree): -439.115536
Enthalpy at 298.15 K (Hartree): -439.114592
Free energy at 298.15 K (Hartree): -439.160358
Heat capacity at 298.15 K (cal/mol K): 33.467
Atomization energy at 0 K (kcal/mol): -1775.2794368101
Atomization energy at 298.15 K (kcal/mol): -1785.2141592981
Atomization enthalpy at 298.15 K (kcal/mol): -1795.290071311
Atomization free energy at 298.15 K (kcal/mol): -1654.2091053681