Molecule SMILES: CC1(O)CC(C#N)C1O
Rotational constants A, B, C (GHz): 2.63291, 1.28292, 1.17938
Dipole moment mu (Debye): 3.4564
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1123.1075
Zero-point vibrational energy (Hartree): 0.145639
Internal energy at 0 K (Hartree): -439.089498
Internal energy at 298.15 K (Hartree): -439.080033
Enthalpy at 298.15 K (Hartree): -439.079089
Free energy at 298.15 K (Hartree): -439.123353
Heat capacity at 298.15 K (cal/mol K): 35.255
Atomization energy at 0 K (kcal/mol): -1752.8773655101
Atomization energy at 298.15 K (kcal/mol): -1762.9357072711
Atomization enthalpy at 298.15 K (kcal/mol): -1773.011619284
Atomization free energy at 298.15 K (kcal/mol): -1630.988134823