Molecule SMILES: O=CN1CC2OCCC12
Rotational constants A, B, C (GHz): 3.70302, 1.18972, 1.05044
Dipole moment mu (Debye): 3.6048
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1155.7961
Zero-point vibrational energy (Hartree): 0.149479
Internal energy at 0 K (Hartree): -439.101126
Internal energy at 298.15 K (Hartree): -439.093393
Enthalpy at 298.15 K (Hartree): -439.092449
Free energy at 298.15 K (Hartree): -439.134171
Heat capacity at 298.15 K (cal/mol K): 28.79
Atomization energy at 0 K (kcal/mol): -1760.1740401621
Atomization energy at 298.15 K (kcal/mol): -1771.319227511
Atomization enthalpy at 298.15 K (kcal/mol): -1781.395139524
Atomization free energy at 298.15 K (kcal/mol): -1637.776527185