Molecule SMILES: COc1c(ocn1)N
Rotational constants A, B, C (GHz): 3.57759, 1.90439, 1.26122
Dipole moment mu (Debye): 1.1685
Isotropic polarizability alpha (Bohr^3): 60.8
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 915.8902
Zero-point vibrational energy (Hartree): 0.107684
Internal energy at 0 K (Hartree): -415.87058
Internal energy at 298.15 K (Hartree): -415.862893
Enthalpy at 298.15 K (Hartree): -415.861949
Free energy at 298.15 K (Hartree): -415.902969
Heat capacity at 298.15 K (cal/mol K): 27.087
Atomization energy at 0 K (kcal/mol): -1371.0908497661
Atomization energy at 298.15 K (kcal/mol): -1378.709436535
Atomization enthalpy at 298.15 K (kcal/mol): -1386.413992037
Atomization free energy at 298.15 K (kcal/mol): -1277.157145029