Molecule SMILES: COCC1(CN1)C1CN1
Rotational constants A, B, C (GHz): 2.59154, 1.1076, 0.8823
Dipole moment mu (Debye): 3.4875
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1389.5308
Zero-point vibrational energy (Hartree): 0.182657
Internal energy at 0 K (Hartree): -420.331546
Internal energy at 298.15 K (Hartree): -420.321996
Enthalpy at 298.15 K (Hartree): -420.321052
Free energy at 298.15 K (Hartree): -420.366572
Heat capacity at 298.15 K (cal/mol K): 34.799
Atomization energy at 0 K (kcal/mol): -1892.151105533
Atomization energy at 298.15 K (kcal/mol): -1904.8217672611
Atomization enthalpy at 298.15 K (kcal/mol): -1916.676667289
Atomization free energy at 298.15 K (kcal/mol): -1750.8881619801