Molecule SMILES: CN=C1OCC1(O)C#N
Rotational constants A, B, C (GHz): 2.53962, 1.23944, 1.10951
Dipole moment mu (Debye): 3.0668
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1163.2698
Zero-point vibrational energy (Hartree): 0.110705
Internal energy at 0 K (Hartree): -453.934185
Internal energy at 298.15 K (Hartree): -453.92496
Enthalpy at 298.15 K (Hartree): -453.924016
Free energy at 298.15 K (Hartree): -453.968742
Heat capacity at 298.15 K (cal/mol K): 31.733
Atomization energy at 0 K (kcal/mol): -1507.1555087631
Atomization energy at 298.15 K (kcal/mol): -1514.698166943
Atomization enthalpy at 298.15 K (kcal/mol): -1522.995090941
Atomization free energy at 298.15 K (kcal/mol): -1405.455125133