Molecule SMILES: CC1OC1(C)C1(C)CN1
Rotational constants A, B, C (GHz): 2.62181, 1.22198, 1.1395
Dipole moment mu (Debye): 2.5848
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1245.9292
Zero-point vibrational energy (Hartree): 0.191431
Internal energy at 0 K (Hartree): -404.313162
Internal energy at 298.15 K (Hartree): -404.302885
Enthalpy at 298.15 K (Hartree): -404.301941
Free energy at 298.15 K (Hartree): -404.348219
Heat capacity at 298.15 K (cal/mol K): 38.16
Atomization energy at 0 K (kcal/mol): -2029.219151421
Atomization energy at 298.15 K (kcal/mol): -2042.322794359
Atomization enthalpy at 298.15 K (kcal/mol): -2054.770690392
Atomization free energy at 298.15 K (kcal/mol): -1881.59828668