Molecule SMILES: C1OCC23C=CCN2C13
Rotational constants A, B, C (GHz): 3.93421, 1.48649, 1.26564
Dipole moment mu (Debye): 2.7473
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1010.9452
Zero-point vibrational energy (Hartree): 0.150027
Internal energy at 0 K (Hartree): -401.927578
Internal energy at 298.15 K (Hartree): -401.920728
Enthalpy at 298.15 K (Hartree): -401.919783
Free energy at 298.15 K (Hartree): -401.958555
Heat capacity at 298.15 K (cal/mol K): 27.821
Atomization energy at 0 K (kcal/mol): -1787.946960993
Atomization energy at 298.15 K (kcal/mol): -1799.646866298
Atomization enthalpy at 298.15 K (kcal/mol): -1809.722150802
Atomization free energy at 298.15 K (kcal/mol): -1664.507783076