Molecule SMILES: c1c2c(co1)OCCN2
Rotational constants A, B, C (GHz): 3.54935, 1.58371, 1.13213
Dipole moment mu (Debye): 2.6663
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1021.3139
Zero-point vibrational energy (Hartree): 0.127792
Internal energy at 0 K (Hartree): -437.89513
Internal energy at 298.15 K (Hartree): -437.88835
Enthalpy at 298.15 K (Hartree): -437.887406
Free energy at 298.15 K (Hartree): -437.926242
Heat capacity at 298.15 K (cal/mol K): 27.216
Atomization energy at 0 K (kcal/mol): -1631.2523161121
Atomization energy at 298.15 K (kcal/mol): -1641.2184140501
Atomization enthalpy at 298.15 K (kcal/mol): -1650.108334053
Atomization free energy at 298.15 K (kcal/mol): -1521.0127900101