Molecule SMILES: CC(C)OCC1CN1C
Rotational constants A, B, C (GHz): 3.30698, 0.8116, 0.70107
Dipole moment mu (Debye): 2.1039
Isotropic polarizability alpha (Bohr^3): 87.51
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1716.6092
Zero-point vibrational energy (Hartree): 0.214715
Internal energy at 0 K (Hartree): -405.512955
Internal energy at 298.15 K (Hartree): -405.502025
Enthalpy at 298.15 K (Hartree): -405.501081
Free energy at 298.15 K (Hartree): -405.549864
Heat capacity at 298.15 K (cal/mol K): 39.505
Atomization energy at 0 K (kcal/mol): -2154.248437144
Atomization energy at 298.15 K (kcal/mol): -2168.719422193
Atomization enthalpy at 298.15 K (kcal/mol): -2182.353310236
Atomization free energy at 298.15 K (kcal/mol): -1994.418757299