Molecule SMILES: CC1OC(C)(C)C11CN1
Rotational constants A, B, C (GHz): 1.99947, 1.65072, 1.26889
Dipole moment mu (Debye): 1.6685
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1155.356
Zero-point vibrational energy (Hartree): 0.191875
Internal energy at 0 K (Hartree): -404.320834
Internal energy at 298.15 K (Hartree): -404.310968
Enthalpy at 298.15 K (Hartree): -404.310024
Free energy at 298.15 K (Hartree): -404.355062
Heat capacity at 298.15 K (cal/mol K): 37.436
Atomization energy at 0 K (kcal/mol): -2034.0334004691
Atomization energy at 298.15 K (kcal/mol): -2047.394949606
Atomization enthalpy at 298.15 K (kcal/mol): -2059.842845639
Atomization free energy at 298.15 K (kcal/mol): -1885.892330767