Molecule SMILES: CC1(O)C(CO)C1C#N
Rotational constants A, B, C (GHz): 2.00071, 1.37821, 1.03782
Dipole moment mu (Debye): 3.4852
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1212.3409
Zero-point vibrational energy (Hartree): 0.145428
Internal energy at 0 K (Hartree): -439.081415
Internal energy at 298.15 K (Hartree): -439.071573
Enthalpy at 298.15 K (Hartree): -439.070628
Free energy at 298.15 K (Hartree): -439.11619
Heat capacity at 298.15 K (cal/mol K): 35.848
Atomization energy at 0 K (kcal/mol): -1747.8052102631
Atomization energy at 298.15 K (kcal/mol): -1757.6269811311
Atomization enthalpy at 298.15 K (kcal/mol): -1767.702265635
Atomization free energy at 298.15 K (kcal/mol): -1626.493287856