Molecule SMILES: N=COC1CC1N1CC1
Rotational constants A, B, C (GHz): 2.78427, 1.15359, 0.92849
Dipole moment mu (Debye): 2.7531
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1297.6316
Zero-point vibrational energy (Hartree): 0.158508
Internal energy at 0 K (Hartree): -419.139215
Internal energy at 298.15 K (Hartree): -419.130222
Enthalpy at 298.15 K (Hartree): -419.129278
Free energy at 298.15 K (Hartree): -419.17403
Heat capacity at 298.15 K (cal/mol K): 32.634
Atomization energy at 0 K (kcal/mol): -1771.804291968
Atomization energy at 298.15 K (kcal/mol): -1783.047370721
Atomization enthalpy at 298.15 K (kcal/mol): -1793.716278739
Atomization free energy at 298.15 K (kcal/mol): -1643.779905788