Molecule SMILES: c1c(ncn1CCO)O
Rotational constants A, B, C (GHz): 5.10878, 0.78392, 0.71762
Dipole moment mu (Debye): 2.8982
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1525.837
Zero-point vibrational energy (Hartree): 0.136755
Internal energy at 0 K (Hartree): -455.171336
Internal energy at 298.15 K (Hartree): -455.162481
Enthalpy at 298.15 K (Hartree): -455.161537
Free energy at 298.15 K (Hartree): -455.205753
Heat capacity at 298.15 K (cal/mol K): 31.936
Atomization energy at 0 K (kcal/mol): -1655.627275708
Atomization energy at 298.15 K (kcal/mol): -1665.1792177061
Atomization enthalpy at 298.15 K (kcal/mol): -1674.662133714
Atomization free energy at 298.15 K (kcal/mol): -1540.468079046