Molecule SMILES: CC1OCC1(O)C#N
Rotational constants A, B, C (GHz): 3.16756, 1.67046, 1.52221
Dipole moment mu (Debye): 2.1603
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 894.3719
Zero-point vibrational energy (Hartree): 0.11705
Internal energy at 0 K (Hartree): -399.787092
Internal energy at 298.15 K (Hartree): -399.778857
Enthalpy at 298.15 K (Hartree): -399.777913
Free energy at 298.15 K (Hartree): -399.819888
Heat capacity at 298.15 K (cal/mol K): 29.339
Atomization energy at 0 K (kcal/mol): -1467.305549718
Atomization energy at 298.15 K (kcal/mol): -1475.469441808
Atomization enthalpy at 298.15 K (kcal/mol): -1483.766993315
Atomization free energy at 298.15 K (kcal/mol): -1367.249867177