Molecule SMILES: CC1OC(C#N)C1O
Rotational constants A, B, C (GHz): 3.42337, 1.66706, 1.43761
Dipole moment mu (Debye): 4.1366
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 903.2683
Zero-point vibrational energy (Hartree): 0.117466
Internal energy at 0 K (Hartree): -399.787704
Internal energy at 298.15 K (Hartree): -399.779515
Enthalpy at 298.15 K (Hartree): -399.778571
Free energy at 298.15 K (Hartree): -399.820917
Heat capacity at 298.15 K (cal/mol K): 28.853
Atomization energy at 0 K (kcal/mol): -1467.6895852261
Atomization energy at 298.15 K (kcal/mol): -1475.88234273
Atomization enthalpy at 298.15 K (kcal/mol): -1484.179894237
Atomization free energy at 298.15 K (kcal/mol): -1367.895573938