Molecule SMILES: OC1CC2(CN2)C1
Rotational constants A, B, C (GHz): 7.17717, 1.6817, 1.59693
Dipole moment mu (Debye): 1.2634
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 799.6855
Zero-point vibrational energy (Hartree): 0.13718
Internal energy at 0 K (Hartree): -325.731549
Internal energy at 298.15 K (Hartree): -325.724788
Enthalpy at 298.15 K (Hartree): -325.723843
Free energy at 298.15 K (Hartree): -325.76209
Heat capacity at 298.15 K (cal/mol K): 25.948
Atomization energy at 0 K (kcal/mol): -1472.633101128
Atomization energy at 298.15 K (kcal/mol): -1482.610494228
Atomization enthalpy at 298.15 K (kcal/mol): -1491.50104174
Atomization free energy at 298.15 K (kcal/mol): -1367.174566097