Molecule SMILES: COc1c(ocn1)OC
Rotational constants A, B, C (GHz): 2.60487, 1.39402, 0.95589
Dipole moment mu (Debye): 1.3471
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1215.6557
Zero-point vibrational energy (Hartree): 0.123252
Internal energy at 0 K (Hartree): -475.023147
Internal energy at 298.15 K (Hartree): -475.01416
Enthalpy at 298.15 K (Hartree): -475.013216
Free energy at 298.15 K (Hartree): -475.058287
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1574.9082830021
Atomization energy at 298.15 K (kcal/mol): -1583.488841068
Atomization enthalpy at 298.15 K (kcal/mol): -1592.378761071
Atomization free energy at 298.15 K (kcal/mol): -1466.94033948