Molecule SMILES: CC1OC1(CCO)C#N
Rotational constants A, B, C (GHz): 1.94365, 1.21805, 0.84717
Dipole moment mu (Debye): 3.1101
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1385.0905
Zero-point vibrational energy (Hartree): 0.144911
Internal energy at 0 K (Hartree): -439.073805
Internal energy at 298.15 K (Hartree): -439.063744
Enthalpy at 298.15 K (Hartree): -439.0628
Free energy at 298.15 K (Hartree): -439.10943
Heat capacity at 298.15 K (cal/mol K): 35.17
Atomization energy at 0 K (kcal/mol): -1743.0298667731
Atomization energy at 298.15 K (kcal/mol): -1752.7142131701
Atomization enthalpy at 298.15 K (kcal/mol): -1762.790125183
Atomization free energy at 298.15 K (kcal/mol): -1622.2513270161