Molecule SMILES: CC(C)(CCC#N)OC
Rotational constants A, B, C (GHz): 3.00492, 0.80793, 0.75974
Dipole moment mu (Debye): 5.2898
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1607.1872
Zero-point vibrational energy (Hartree): 0.191068
Internal energy at 0 K (Hartree): -404.366256
Internal energy at 298.15 K (Hartree): -404.355168
Enthalpy at 298.15 K (Hartree): -404.354224
Free energy at 298.15 K (Hartree): -404.402965
Heat capacity at 298.15 K (cal/mol K): 39.561
Atomization energy at 0 K (kcal/mol): -2062.5361142671
Atomization energy at 298.15 K (kcal/mol): -2075.130847406
Atomization enthalpy at 298.15 K (kcal/mol): -2087.578743439
Atomization free energy at 298.15 K (kcal/mol): -1915.9518943941