Molecule SMILES: COC(C)C1(C)NC1C
Rotational constants A, B, C (GHz): 2.071, 1.24082, 1.11933
Dipole moment mu (Debye): 1.3114
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1324.3999
Zero-point vibrational energy (Hartree): 0.214615
Internal energy at 0 K (Hartree): -405.520143
Internal energy at 298.15 K (Hartree): -405.508987
Enthalpy at 298.15 K (Hartree): -405.508043
Free energy at 298.15 K (Hartree): -405.55621
Heat capacity at 298.15 K (cal/mol K): 40.712
Atomization energy at 0 K (kcal/mol): -2158.7589718361
Atomization energy at 298.15 K (kcal/mol): -2173.088139851
Atomization enthalpy at 298.15 K (kcal/mol): -2186.722027894
Atomization free energy at 298.15 K (kcal/mol): -1998.4009294131