Molecule SMILES: CC1(O)CC2(CN2)C1
Rotational constants A, B, C (GHz): 4.28425, 1.42895, 1.32521
Dipole moment mu (Debye): 2.1509
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1001.0534
Zero-point vibrational energy (Hartree): 0.164499
Internal energy at 0 K (Hartree): -365.025982
Internal energy at 298.15 K (Hartree): -365.017797
Enthalpy at 298.15 K (Hartree): -365.016853
Free energy at 298.15 K (Hartree): -365.058221
Heat capacity at 298.15 K (cal/mol K): 31.984
Atomization energy at 0 K (kcal/mol): -1753.2017876631
Atomization energy at 298.15 K (kcal/mol): -1764.951893688
Atomization enthalpy at 298.15 K (kcal/mol): -1775.621429215
Atomization free energy at 298.15 K (kcal/mol): -1626.310682737