Molecule SMILES: COCC1CN1C1CC1
Rotational constants A, B, C (GHz): 2.55327, 1.06534, 0.88686
Dipole moment mu (Debye): 2.0504
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1433.9162
Zero-point vibrational energy (Hartree): 0.193037
Internal energy at 0 K (Hartree): -404.284247
Internal energy at 298.15 K (Hartree): -404.274514
Enthalpy at 298.15 K (Hartree): -404.273569
Free energy at 298.15 K (Hartree): -404.319543
Heat capacity at 298.15 K (cal/mol K): 35.579
Atomization energy at 0 K (kcal/mol): -2011.074728686
Atomization energy at 298.15 K (kcal/mol): -2024.51973652
Atomization enthalpy at 298.15 K (kcal/mol): -2036.967005044
Atomization free energy at 298.15 K (kcal/mol): -1863.603838596