Molecule SMILES: COC12C3C4C1CC2N34
Rotational constants A, B, C (GHz): 3.33707, 1.68918, 1.46294
Dipole moment mu (Debye): 2.2622
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 945.0549
Zero-point vibrational energy (Hartree): 0.148376
Internal energy at 0 K (Hartree): -401.844902
Internal energy at 298.15 K (Hartree): -401.837806
Enthalpy at 298.15 K (Hartree): -401.836862
Free energy at 298.15 K (Hartree): -401.876374
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1736.0670269091
Atomization energy at 298.15 K (kcal/mol): -1747.6125650001
Atomization enthalpy at 298.15 K (kcal/mol): -1757.688477013
Atomization free energy at 298.15 K (kcal/mol): -1612.938465947