Molecule SMILES: c1cn2c(c1O)OCC2
Rotational constants A, B, C (GHz): 3.13523, 1.63501, 1.0948
Dipole moment mu (Debye): 3.6138
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.17
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1049.3121
Zero-point vibrational energy (Hartree): 0.126345
Internal energy at 0 K (Hartree): -437.899129
Internal energy at 298.15 K (Hartree): -437.891541
Enthalpy at 298.15 K (Hartree): -437.890597
Free energy at 298.15 K (Hartree): -437.931199
Heat capacity at 298.15 K (cal/mol K): 28.805
Atomization energy at 0 K (kcal/mol): -1633.7617246031
Atomization energy at 298.15 K (kcal/mol): -1643.2207952691
Atomization enthalpy at 298.15 K (kcal/mol): -1652.110715272
Atomization free energy at 298.15 K (kcal/mol): -1524.123352123