Molecule SMILES: CCC1(O)COC1C#N
Rotational constants A, B, C (GHz): 2.24331, 1.32272, 1.09591
Dipole moment mu (Debye): 4.8434
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1189.7439
Zero-point vibrational energy (Hartree): 0.145403
Internal energy at 0 K (Hartree): -439.074764
Internal energy at 298.15 K (Hartree): -439.065138
Enthalpy at 298.15 K (Hartree): -439.064194
Free energy at 298.15 K (Hartree): -439.109607
Heat capacity at 298.15 K (cal/mol K): 34.297
Atomization energy at 0 K (kcal/mol): -1743.6316479041
Atomization energy at 298.15 K (kcal/mol): -1753.588960716
Atomization enthalpy at 298.15 K (kcal/mol): -1763.664872729
Atomization free energy at 298.15 K (kcal/mol): -1622.362396109