Molecule SMILES: CCC(CN)(OC)C#N
Rotational constants A, B, C (GHz): 1.71152, 1.39506, 1.21148
Dipole moment mu (Debye): 4.2528
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1246.0052
Zero-point vibrational energy (Hartree): 0.18053
Internal energy at 0 K (Hartree): -420.403135
Internal energy at 298.15 K (Hartree): -420.392102
Enthalpy at 298.15 K (Hartree): -420.391158
Free energy at 298.15 K (Hartree): -420.438991
Heat capacity at 298.15 K (cal/mol K): 39.168
Atomization energy at 0 K (kcal/mol): -1937.0738473341
Atomization energy at 298.15 K (kcal/mol): -1948.8139132151
Atomization enthalpy at 298.15 K (kcal/mol): -1960.6688132431
Atomization free energy at 298.15 K (kcal/mol): -1796.331736251