Molecule SMILES: OC1(C2CN2)C2CC1C2
Rotational constants A, B, C (GHz): 3.3457, 1.37487, 1.17405
Dipole moment mu (Debye): 1.2698
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1106.3989
Zero-point vibrational energy (Hartree): 0.172517
Internal energy at 0 K (Hartree): -403.058184
Internal energy at 298.15 K (Hartree): -403.050338
Enthalpy at 298.15 K (Hartree): -403.049394
Free energy at 298.15 K (Hartree): -403.091119
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1869.560781533
Atomization energy at 298.15 K (kcal/mol): -1882.412793362
Atomization enthalpy at 298.15 K (kcal/mol): -1893.674697385
Atomization free energy at 298.15 K (kcal/mol): -1733.979304466