Molecule SMILES: COCC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.43905, 1.17723, 1.15016
Dipole moment mu (Debye): 2.6434
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1121.6822
Zero-point vibrational energy (Hartree): 0.165846
Internal energy at 0 K (Hartree): -364.966417
Internal energy at 298.15 K (Hartree): -364.958539
Enthalpy at 298.15 K (Hartree): -364.957595
Free energy at 298.15 K (Hartree): -364.999293
Heat capacity at 298.15 K (cal/mol K): 28.961
Atomization energy at 0 K (kcal/mol): -1715.824214078
Atomization energy at 298.15 K (kcal/mol): -1727.766965366
Atomization enthalpy at 298.15 K (kcal/mol): -1738.436500893
Atomization free energy at 298.15 K (kcal/mol): -1589.332832385