Molecule SMILES: CC(C)C12CN1CC2O
Rotational constants A, B, C (GHz): 2.45703, 1.41357, 1.07208
Dipole moment mu (Debye): 1.7856
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1224.3661
Zero-point vibrational energy (Hartree): 0.193062
Internal energy at 0 K (Hartree): -404.307525
Internal energy at 298.15 K (Hartree): -404.297829
Enthalpy at 298.15 K (Hartree): -404.296884
Free energy at 298.15 K (Hartree): -404.341861
Heat capacity at 298.15 K (cal/mol K): 36.789
Atomization energy at 0 K (kcal/mol): -2025.681883188
Atomization energy at 298.15 K (kcal/mol): -2039.150108855
Atomization enthalpy at 298.15 K (kcal/mol): -2051.597377379
Atomization free energy at 298.15 K (kcal/mol): -1877.6085844581