Molecule SMILES: CC(C)COC(=N)C#N
Rotational constants A, B, C (GHz): 3.68662, 0.76392, 0.66731
Dipole moment mu (Debye): 3.1342
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2943
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1687.1261
Zero-point vibrational energy (Hartree): 0.157418
Internal energy at 0 K (Hartree): -419.229404
Internal energy at 298.15 K (Hartree): -419.219209
Enthalpy at 298.15 K (Hartree): -419.218265
Free energy at 298.15 K (Hartree): -419.265507
Heat capacity at 298.15 K (cal/mol K): 35.782
Atomization energy at 0 K (kcal/mol): -1828.3987011691
Atomization energy at 298.15 K (kcal/mol): -1838.887514104
Atomization enthalpy at 298.15 K (kcal/mol): -1849.556422122
Atomization free energy at 298.15 K (kcal/mol): -1701.182546581