Molecule SMILES: c1c(ocn1)N2CC2
Rotational constants A, B, C (GHz): 6.31181, 1.54117, 1.37114
Dipole moment mu (Debye): 2.7384
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 879.5938
Zero-point vibrational energy (Hartree): 0.108991
Internal energy at 0 K (Hartree): -378.713958
Internal energy at 298.15 K (Hartree): -378.70754
Enthalpy at 298.15 K (Hartree): -378.706595
Free energy at 298.15 K (Hartree): -378.74525
Heat capacity at 298.15 K (cal/mol K): 23.638
Atomization energy at 0 K (kcal/mol): -1409.484987931
Atomization energy at 298.15 K (kcal/mol): -1417.90051113
Atomization enthalpy at 298.15 K (kcal/mol): -1425.604439123
Atomization free energy at 298.15 K (kcal/mol): -1315.118929493