Molecule SMILES: CN1C2CCCOCC12
Rotational constants A, B, C (GHz): 2.65287, 1.41075, 1.13224
Dipole moment mu (Debye): 1.6377
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1174.9189
Zero-point vibrational energy (Hartree): 0.196393
Internal energy at 0 K (Hartree): -404.31427
Internal energy at 298.15 K (Hartree): -404.305889
Enthalpy at 298.15 K (Hartree): -404.304945
Free energy at 298.15 K (Hartree): -404.346855
Heat capacity at 298.15 K (cal/mol K): 33.23
Atomization energy at 0 K (kcal/mol): -2029.9144313931
Atomization energy at 298.15 K (kcal/mol): -2044.207831395
Atomization enthalpy at 298.15 K (kcal/mol): -2056.655727428
Atomization free energy at 298.15 K (kcal/mol): -1880.742364404