Molecule SMILES: CC1(C#N)C(O)C1O
Rotational constants A, B, C (GHz): 3.27791, 1.50402, 1.46
Dipole moment mu (Debye): 4.6864
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 923.3324
Zero-point vibrational energy (Hartree): 0.11697
Internal energy at 0 K (Hartree): -399.787971
Internal energy at 298.15 K (Hartree): -399.779361
Enthalpy at 298.15 K (Hartree): -399.778417
Free energy at 298.15 K (Hartree): -399.820979
Heat capacity at 298.15 K (cal/mol K): 30.775
Atomization energy at 0 K (kcal/mol): -1467.8571301291
Atomization energy at 298.15 K (kcal/mol): -1475.785706344
Atomization enthalpy at 298.15 K (kcal/mol): -1484.083257851
Atomization free energy at 298.15 K (kcal/mol): -1367.934479496