Molecule SMILES: COCC12CN1CC2C
Rotational constants A, B, C (GHz): 2.66645, 1.10088, 0.96147
Dipole moment mu (Debye): 1.8832
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1377.6403
Zero-point vibrational energy (Hartree): 0.193235
Internal energy at 0 K (Hartree): -404.294087
Internal energy at 298.15 K (Hartree): -404.284435
Enthalpy at 298.15 K (Hartree): -404.283491
Free energy at 298.15 K (Hartree): -404.328874
Heat capacity at 298.15 K (cal/mol K): 35.551
Atomization energy at 0 K (kcal/mol): -2017.249417246
Atomization energy at 298.15 K (kcal/mol): -2030.745253309
Atomization enthalpy at 298.15 K (kcal/mol): -2043.193149342
Atomization free energy at 298.15 K (kcal/mol): -1869.459125075