Molecule SMILES: CCOC(C)(C)C1CN1
Rotational constants A, B, C (GHz): 2.06977, 1.22263, 1.0006
Dipole moment mu (Debye): 2.6426
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1380.0077
Zero-point vibrational energy (Hartree): 0.215147
Internal energy at 0 K (Hartree): -405.523963
Internal energy at 298.15 K (Hartree): -405.513045
Enthalpy at 298.15 K (Hartree): -405.512101
Free energy at 298.15 K (Hartree): -405.560367
Heat capacity at 298.15 K (cal/mol K): 40.079
Atomization energy at 0 K (kcal/mol): -2161.156056216
Atomization energy at 298.15 K (kcal/mol): -2175.634571373
Atomization enthalpy at 298.15 K (kcal/mol): -2189.268459416
Atomization free energy at 298.15 K (kcal/mol): -2001.009484326