Molecule SMILES: c1c(nc(o1)N2CC2)O
Rotational constants A, B, C (GHz): 4.61326, 1.10943, 0.9352
Dipole moment mu (Debye): 2.1578
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1201.2371
Zero-point vibrational energy (Hartree): 0.113633
Internal energy at 0 K (Hartree): -453.943202
Internal energy at 298.15 K (Hartree): -453.935593
Enthalpy at 298.15 K (Hartree): -453.934648
Free energy at 298.15 K (Hartree): -453.975948
Heat capacity at 298.15 K (cal/mol K): 28.334
Atomization energy at 0 K (kcal/mol): -1512.813757416
Atomization energy at 298.15 K (kcal/mol): -1521.37047014
Atomization enthalpy at 298.15 K (kcal/mol): -1529.666766629
Atomization free energy at 298.15 K (kcal/mol): -1409.9769549871