Molecule SMILES: c1c(oc(n1)N)N2CC2
Rotational constants A, B, C (GHz): 4.12658, 1.15658, 0.973
Dipole moment mu (Debye): 3.0438
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1194.6503
Zero-point vibrational energy (Hartree): 0.125906
Internal energy at 0 K (Hartree): -434.06557
Internal energy at 298.15 K (Hartree): -434.057772
Enthalpy at 298.15 K (Hartree): -434.056827
Free energy at 298.15 K (Hartree): -434.098255
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1577.329840233
Atomization energy at 298.15 K (kcal/mol): -1586.6565065
Atomization enthalpy at 298.15 K (kcal/mol): -1595.545798994
Atomization free energy at 298.15 K (kcal/mol): -1467.717195622