Molecule SMILES: CC1(C#N)C2OCC12N
Rotational constants A, B, C (GHz): 2.64122, 1.51861, 1.20499
Dipole moment mu (Debye): 4.5869
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1059.4851
Zero-point vibrational energy (Hartree): 0.13527
Internal energy at 0 K (Hartree): -417.968187
Internal energy at 298.15 K (Hartree): -417.959487
Enthalpy at 298.15 K (Hartree): -417.958543
Free energy at 298.15 K (Hartree): -418.001046
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -1664.82530263
Atomization energy at 298.15 K (kcal/mol): -1674.4751360321
Atomization enthalpy at 298.15 K (kcal/mol): -1683.95805204
Atomization free energy at 298.15 K (kcal/mol): -1548.944470618