Molecule SMILES: CC(C)(COC)C#N
Rotational constants A, B, C (GHz): 3.42532, 1.21405, 1.12916
Dipole moment mu (Debye): 3.7967
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1156.9909
Zero-point vibrational energy (Hartree): 0.162965
Internal energy at 0 K (Hartree): -365.075458
Internal energy at 298.15 K (Hartree): -365.065639
Enthalpy at 298.15 K (Hartree): -365.064695
Free energy at 298.15 K (Hartree): -365.109884
Heat capacity at 298.15 K (cal/mol K): 34.467
Atomization energy at 0 K (kcal/mol): -1784.2484229471
Atomization energy at 298.15 K (kcal/mol): -1794.973179266
Atomization enthalpy at 298.15 K (kcal/mol): -1805.642714793
Atomization free energy at 298.15 K (kcal/mol): -1658.729680204