Molecule SMILES: CCC12C3OC1C1C3N21
Rotational constants A, B, C (GHz): 3.30787, 1.64171, 1.41196
Dipole moment mu (Debye): 0.5484
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 972.9996
Zero-point vibrational energy (Hartree): 0.148205
Internal energy at 0 K (Hartree): -401.857452
Internal energy at 298.15 K (Hartree): -401.85023
Enthalpy at 298.15 K (Hartree): -401.849286
Free energy at 298.15 K (Hartree): -401.889384
Heat capacity at 298.15 K (cal/mol K): 28.474
Atomization energy at 0 K (kcal/mol): -1743.9422648591
Atomization energy at 298.15 K (kcal/mol): -1755.408736816
Atomization enthalpy at 298.15 K (kcal/mol): -1765.484648829
Atomization free energy at 298.15 K (kcal/mol): -1621.102358037