Molecule SMILES: COCC12CN(C1)C2C
Rotational constants A, B, C (GHz): 3.25485, 0.99454, 0.88231
Dipole moment mu (Debye): 2.6117
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1433.5686
Zero-point vibrational energy (Hartree): 0.193664
Internal energy at 0 K (Hartree): -404.257116
Internal energy at 298.15 K (Hartree): -404.24768
Enthalpy at 298.15 K (Hartree): -404.246735
Free energy at 298.15 K (Hartree): -404.291913
Heat capacity at 298.15 K (cal/mol K): 34.867
Atomization energy at 0 K (kcal/mol): -1994.049782007
Atomization energy at 298.15 K (kcal/mol): -2007.681160014
Atomization enthalpy at 298.15 K (kcal/mol): -2020.128428538
Atomization free energy at 298.15 K (kcal/mol): -1846.2657649261