Molecule SMILES: C1OC2C1C1C3CC2N13
Rotational constants A, B, C (GHz): 3.27343, 1.86973, 1.66208
Dipole moment mu (Debye): 1.3159
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 869.5465
Zero-point vibrational energy (Hartree): 0.151625
Internal energy at 0 K (Hartree): -401.886842
Internal energy at 298.15 K (Hartree): -401.880727
Enthalpy at 298.15 K (Hartree): -401.879783
Free energy at 298.15 K (Hartree): -401.91713
Heat capacity at 298.15 K (cal/mol K): 25.796
Atomization energy at 0 K (kcal/mol): -1762.3847543691
Atomization energy at 298.15 K (kcal/mol): -1774.5458787891
Atomization enthalpy at 298.15 K (kcal/mol): -1784.621790802
Atomization free energy at 298.15 K (kcal/mol): -1638.513222751