Molecule SMILES: COC(C)(C)C1(C)CN1
Rotational constants A, B, C (GHz): 2.29998, 1.37015, 1.15915
Dipole moment mu (Debye): 2.6579
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1241.9927
Zero-point vibrational energy (Hartree): 0.214774
Internal energy at 0 K (Hartree): -405.520981
Internal energy at 298.15 K (Hartree): -405.510085
Enthalpy at 298.15 K (Hartree): -405.509141
Free energy at 298.15 K (Hartree): -405.556549
Heat capacity at 298.15 K (cal/mol K): 40.934
Atomization energy at 0 K (kcal/mol): -2159.2848243781
Atomization energy at 298.15 K (kcal/mol): -2173.7771447331
Atomization enthalpy at 298.15 K (kcal/mol): -2187.411032776
Atomization free energy at 298.15 K (kcal/mol): -1998.6136549641