Molecule SMILES: CN1CC2(C1=O)COC2
Rotational constants A, B, C (GHz): 3.47408, 1.17092, 1.01692
Dipole moment mu (Debye): 4.156
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1209.8049
Zero-point vibrational energy (Hartree): 0.147464
Internal energy at 0 K (Hartree): -439.079786
Internal energy at 298.15 K (Hartree): -439.070943
Enthalpy at 298.15 K (Hartree): -439.069999
Free energy at 298.15 K (Hartree): -439.114056
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1746.7829981021
Atomization energy at 298.15 K (kcal/mol): -1757.231650461
Atomization enthalpy at 298.15 K (kcal/mol): -1767.307562474
Atomization free energy at 298.15 K (kcal/mol): -1625.15418365