Molecule SMILES: CN1CC2OC(C)(C)C12
Rotational constants A, B, C (GHz): 2.80197, 1.35671, 1.18194
Dipole moment mu (Debye): 1.937
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1186.3538
Zero-point vibrational energy (Hartree): 0.192402
Internal energy at 0 K (Hartree): -404.31019
Internal energy at 298.15 K (Hartree): -404.30086
Enthalpy at 298.15 K (Hartree): -404.299916
Free energy at 298.15 K (Hartree): -404.343642
Heat capacity at 298.15 K (cal/mol K): 35.889
Atomization energy at 0 K (kcal/mol): -2027.354194673
Atomization energy at 298.15 K (kcal/mol): -2041.052088634
Atomization enthalpy at 298.15 K (kcal/mol): -2053.499984667
Atomization free energy at 298.15 K (kcal/mol): -1878.726177987