Molecule SMILES: CC1(C#N)C2OC2C1N
Rotational constants A, B, C (GHz): 2.48868, 1.44713, 1.32145
Dipole moment mu (Debye): 3.5729
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1045.6985
Zero-point vibrational energy (Hartree): 0.135507
Internal energy at 0 K (Hartree): -417.975432
Internal energy at 298.15 K (Hartree): -417.966816
Enthalpy at 298.15 K (Hartree): -417.965871
Free energy at 298.15 K (Hartree): -418.008339
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1669.3716053351
Atomization energy at 298.15 K (kcal/mol): -1679.074149493
Atomization enthalpy at 298.15 K (kcal/mol): -1688.556437992
Atomization free energy at 298.15 K (kcal/mol): -1553.520893755