Molecule SMILES: c1c(nnn1CCO)O
Rotational constants A, B, C (GHz): 5.42318, 0.78392, 0.72904
Dipole moment mu (Debye): 1.7887
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1498.0129
Zero-point vibrational energy (Hartree): 0.124889
Internal energy at 0 K (Hartree): -471.192319
Internal energy at 298.15 K (Hartree): -471.18372
Enthalpy at 298.15 K (Hartree): -471.182776
Free energy at 298.15 K (Hartree): -471.226673
Heat capacity at 298.15 K (cal/mol K): 30.75
Atomization energy at 0 K (kcal/mol): -1520.190125711
Atomization energy at 298.15 K (kcal/mol): -1529.01352976
Atomization enthalpy at 298.15 K (kcal/mol): -1537.903449763
Atomization free energy at 298.15 K (kcal/mol): -1411.3687699491