Molecule SMILES: CC1(C#N)C(O)CC1O
Rotational constants A, B, C (GHz): 1.8092, 1.64527, 1.17125
Dipole moment mu (Debye): 5.0264
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1129.4462
Zero-point vibrational energy (Hartree): 0.145402
Internal energy at 0 K (Hartree): -439.084267
Internal energy at 298.15 K (Hartree): -439.074349
Enthalpy at 298.15 K (Hartree): -439.073405
Free energy at 298.15 K (Hartree): -439.118843
Heat capacity at 298.15 K (cal/mol K): 35.69
Atomization energy at 0 K (kcal/mol): -1749.5948659311
Atomization energy at 298.15 K (kcal/mol): -1759.368946115
Atomization enthalpy at 298.15 K (kcal/mol): -1769.444858128
Atomization free energy at 298.15 K (kcal/mol): -1628.158069233