Molecule SMILES: COC(C)CN1CC1
Rotational constants A, B, C (GHz): 4.09238, 1.11176, 0.93171
Dipole moment mu (Debye): 0.8376
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1295.5449
Zero-point vibrational energy (Hartree): 0.186912
Internal energy at 0 K (Hartree): -366.218841
Internal energy at 298.15 K (Hartree): -366.209324
Enthalpy at 298.15 K (Hartree): -366.20838
Free energy at 298.15 K (Hartree): -366.253572
Heat capacity at 298.15 K (cal/mol K): 33.952
Atomization energy at 0 K (kcal/mol): -1873.8799259801
Atomization energy at 298.15 K (kcal/mol): -1886.571295505
Atomization enthalpy at 298.15 K (kcal/mol): -1898.426823042
Atomization free energy at 298.15 K (kcal/mol): -1735.18161171