Molecule SMILES: CC(C)(COC)N1CC1
Rotational constants A, B, C (GHz): 3.0595, 0.94602, 0.88401
Dipole moment mu (Debye): 0.7865
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1483.1296
Zero-point vibrational energy (Hartree): 0.214563
Internal energy at 0 K (Hartree): -405.507378
Internal energy at 298.15 K (Hartree): -405.496497
Enthalpy at 298.15 K (Hartree): -405.495552
Free energy at 298.15 K (Hartree): -405.543443
Heat capacity at 298.15 K (cal/mol K): 39.918
Atomization energy at 0 K (kcal/mol): -2150.7488194511
Atomization energy at 298.15 K (kcal/mol): -2165.2505524411
Atomization enthalpy at 298.15 K (kcal/mol): -2178.883812975
Atomization free energy at 298.15 K (kcal/mol): -1990.3895220101