Molecule SMILES: COC(C)(C)C1CN1
Rotational constants A, B, C (GHz): 2.81817, 1.62716, 1.4842
Dipole moment mu (Debye): 2.6495
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1011.6347
Zero-point vibrational energy (Hartree): 0.187005
Internal energy at 0 K (Hartree): -366.230217
Internal energy at 298.15 K (Hartree): -366.220706
Enthalpy at 298.15 K (Hartree): -366.219762
Free energy at 298.15 K (Hartree): -366.264174
Heat capacity at 298.15 K (cal/mol K): 35.04
Atomization energy at 0 K (kcal/mol): -1881.018468364
Atomization energy at 298.15 K (kcal/mol): -1893.713602943
Atomization enthalpy at 298.15 K (kcal/mol): -1905.56913048
Atomization free energy at 298.15 K (kcal/mol): -1741.834462128