Molecule SMILES: OC1(CC1OC=N)C#N
Rotational constants A, B, C (GHz): 2.80732, 1.28036, 1.11134
Dipole moment mu (Debye): 5.1682
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1107.425
Zero-point vibrational energy (Hartree): 0.111586
Internal energy at 0 K (Hartree): -453.930965
Internal energy at 298.15 K (Hartree): -453.922511
Enthalpy at 298.15 K (Hartree): -453.921567
Free energy at 298.15 K (Hartree): -453.964341
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1505.1349297831
Atomization energy at 298.15 K (kcal/mol): -1513.161397402
Atomization enthalpy at 298.15 K (kcal/mol): -1521.4583214
Atomization free energy at 298.15 K (kcal/mol): -1402.693458024