Molecule SMILES: CC1(O)CC(O)(C1)C#N
Rotational constants A, B, C (GHz): 3.114, 1.15456, 0.98158
Dipole moment mu (Debye): 4.1339
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1222.3911
Zero-point vibrational energy (Hartree): 0.145037
Internal energy at 0 K (Hartree): -439.087871
Internal energy at 298.15 K (Hartree): -439.078508
Enthalpy at 298.15 K (Hartree): -439.077564
Free energy at 298.15 K (Hartree): -439.121438
Heat capacity at 298.15 K (cal/mol K): 35.662
Atomization energy at 0 K (kcal/mol): -1751.8564083671
Atomization energy at 298.15 K (kcal/mol): -1761.9787560461
Atomization enthalpy at 298.15 K (kcal/mol): -1772.054668059
Atomization free energy at 298.15 K (kcal/mol): -1629.7864550881