Molecule SMILES: CC(C)(O)C12CN1CC2
Rotational constants A, B, C (GHz): 2.71221, 1.36864, 1.25473
Dipole moment mu (Debye): 2.301
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1147.5246
Zero-point vibrational energy (Hartree): 0.193331
Internal energy at 0 K (Hartree): -404.312412
Internal energy at 298.15 K (Hartree): -404.303188
Enthalpy at 298.15 K (Hartree): -404.302244
Free energy at 298.15 K (Hartree): -404.345693
Heat capacity at 298.15 K (cal/mol K): 36.565
Atomization energy at 0 K (kcal/mol): -2028.7485196711
Atomization energy at 298.15 K (kcal/mol): -2042.512929586
Atomization enthalpy at 298.15 K (kcal/mol): -2054.960825619
Atomization free energy at 298.15 K (kcal/mol): -1880.013198946