Molecule SMILES: O=CN1CC1C1CO1
Rotational constants A, B, C (GHz): 4.64438, 1.24756, 1.10272
Dipole moment mu (Debye): 2.4504
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1051.7466
Zero-point vibrational energy (Hartree): 0.117885
Internal energy at 0 K (Hartree): -399.759997
Internal energy at 298.15 K (Hartree): -399.752416
Enthalpy at 298.15 K (Hartree): -399.751472
Free energy at 298.15 K (Hartree): -399.792679
Heat capacity at 298.15 K (cal/mol K): 26.657
Atomization energy at 0 K (kcal/mol): -1450.303193363
Atomization energy at 298.15 K (kcal/mol): -1458.877476339
Atomization enthalpy at 298.15 K (kcal/mol): -1467.175027846
Atomization free energy at 298.15 K (kcal/mol): -1350.1759747961