Molecule SMILES: N=COC1COC11CC1
Rotational constants A, B, C (GHz): 3.13812, 1.05988, 0.87942
Dipole moment mu (Debye): 3.024
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1333.8801
Zero-point vibrational energy (Hartree): 0.146195
Internal energy at 0 K (Hartree): -439.038251
Internal energy at 298.15 K (Hartree): -439.029461
Enthalpy at 298.15 K (Hartree): -439.028516
Free energy at 298.15 K (Hartree): -439.07331
Heat capacity at 298.15 K (cal/mol K): 31.708
Atomization energy at 0 K (kcal/mol): -1720.719411787
Atomization energy at 298.15 K (kcal/mol): -1731.201322123
Atomization enthalpy at 298.15 K (kcal/mol): -1741.276606627
Atomization free energy at 298.15 K (kcal/mol): -1599.585701936