Molecule SMILES: CC1(N)C2OC2C1C#N
Rotational constants A, B, C (GHz): 2.29035, 1.61108, 1.29384
Dipole moment mu (Debye): 4.7822
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1038.3954
Zero-point vibrational energy (Hartree): 0.135172
Internal energy at 0 K (Hartree): -417.974734
Internal energy at 298.15 K (Hartree): -417.966181
Enthalpy at 298.15 K (Hartree): -417.965237
Free energy at 298.15 K (Hartree): -418.007593
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -1668.9336040531
Atomization energy at 298.15 K (kcal/mol): -1678.675681278
Atomization enthalpy at 298.15 K (kcal/mol): -1688.158597286
Atomization free energy at 298.15 K (kcal/mol): -1553.052772041