Molecule SMILES: COC1CC2(C)C1N2C
Rotational constants A, B, C (GHz): 2.74965, 1.16063, 0.97601
Dipole moment mu (Debye): 1.6818
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1339.2615
Zero-point vibrational energy (Hartree): 0.192048
Internal energy at 0 K (Hartree): -404.293541
Internal energy at 298.15 K (Hartree): -404.283716
Enthalpy at 298.15 K (Hartree): -404.282771
Free energy at 298.15 K (Hartree): -404.327918
Heat capacity at 298.15 K (cal/mol K): 36.605
Atomization energy at 0 K (kcal/mol): -2016.9067973321
Atomization energy at 298.15 K (kcal/mol): -2030.2940743381
Atomization enthalpy at 298.15 K (kcal/mol): -2042.741342862
Atomization free energy at 298.15 K (kcal/mol): -1868.859226471