Molecule SMILES: CC1CN=C2OCC2C1
Rotational constants A, B, C (GHz): 3.59269, 1.26532, 0.9945
Dipole moment mu (Debye): 3.6855
Isotropic polarizability alpha (Bohr^3): 80.0
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1214.3185
Zero-point vibrational energy (Hartree): 0.173398
Internal energy at 0 K (Hartree): -403.153413
Internal energy at 298.15 K (Hartree): -403.145524
Enthalpy at 298.15 K (Hartree): -403.144579
Free energy at 298.15 K (Hartree): -403.185599
Heat capacity at 298.15 K (cal/mol K): 31.047
Atomization energy at 0 K (kcal/mol): -1929.317836094
Atomization energy at 298.15 K (kcal/mol): -1942.1428650361
Atomization enthalpy at 298.15 K (kcal/mol): -1953.40414155
Atomization free energy at 298.15 K (kcal/mol): -1793.266354786