Molecule SMILES: Cc1c(ocn1)OC
Rotational constants A, B, C (GHz): 3.28847, 1.97282, 1.29609
Dipole moment mu (Debye): 2.3581
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 926.8295
Zero-point vibrational energy (Hartree): 0.118495
Internal energy at 0 K (Hartree): -399.8243
Internal energy at 298.15 K (Hartree): -399.816395
Enthalpy at 298.15 K (Hartree): -399.815451
Free energy at 298.15 K (Hartree): -399.857231
Heat capacity at 298.15 K (cal/mol K): 27.376
Atomization energy at 0 K (kcal/mol): -1490.6539045901
Atomization energy at 298.15 K (kcal/mol): -1499.02487465
Atomization enthalpy at 298.15 K (kcal/mol): -1507.322426157
Atomization free energy at 298.15 K (kcal/mol): -1390.682935764