Molecule SMILES: CC(C)(C)OCCC#N
Rotational constants A, B, C (GHz): 3.80381, 0.67095, 0.65879
Dipole moment mu (Debye): 4.1786
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1796.8924
Zero-point vibrational energy (Hartree): 0.190613
Internal energy at 0 K (Hartree): -404.371471
Internal energy at 298.15 K (Hartree): -404.360327
Enthalpy at 298.15 K (Hartree): -404.359383
Free energy at 298.15 K (Hartree): -404.40887
Heat capacity at 298.15 K (cal/mol K): 39.686
Atomization energy at 0 K (kcal/mol): -2065.8085737021
Atomization energy at 298.15 K (kcal/mol): -2078.368166337
Atomization enthalpy at 298.15 K (kcal/mol): -2090.81606237
Atomization free energy at 298.15 K (kcal/mol): -1919.657335039