Molecule SMILES: CN1CC=CC(=O)C1
Rotational constants A, B, C (GHz): 3.51469, 1.83008, 1.25163
Dipole moment mu (Debye): 3.73
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 958.0816
Zero-point vibrational energy (Hartree): 0.142859
Internal energy at 0 K (Hartree): -363.880907
Internal energy at 298.15 K (Hartree): -363.873488
Enthalpy at 298.15 K (Hartree): -363.872544
Free energy at 298.15 K (Hartree): -363.912479
Heat capacity at 298.15 K (cal/mol K): 27.981
Atomization energy at 0 K (kcal/mol): -1662.508539402
Atomization energy at 298.15 K (kcal/mol): -1672.9622118331
Atomization enthalpy at 298.15 K (kcal/mol): -1682.44575535
Atomization free energy at 298.15 K (kcal/mol): -1548.569847745