Molecule SMILES: C1C2C3OCC(C=C3)N12
Rotational constants A, B, C (GHz): 2.66461, 2.03685, 2.01819
Dipole moment mu (Debye): 0.539
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 834.4353
Zero-point vibrational energy (Hartree): 0.151481
Internal energy at 0 K (Hartree): -401.9111
Internal energy at 298.15 K (Hartree): -401.90497
Enthalpy at 298.15 K (Hartree): -401.904026
Free energy at 298.15 K (Hartree): -401.941039
Heat capacity at 298.15 K (cal/mol K): 26.823
Atomization energy at 0 K (kcal/mol): -1777.606867691
Atomization energy at 298.15 K (kcal/mol): -1789.758579476
Atomization enthalpy at 298.15 K (kcal/mol): -1799.834491489
Atomization free energy at 298.15 K (kcal/mol): -1653.516335432