Molecule SMILES: CC1(O)CN2CC1(O)C2
Rotational constants A, B, C (GHz): 2.23933, 1.83751, 1.55056
Dipole moment mu (Debye): 2.1681
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 981.7578
Zero-point vibrational energy (Hartree): 0.17115
Internal energy at 0 K (Hartree): -440.249842
Internal energy at 298.15 K (Hartree): -440.241465
Enthalpy at 298.15 K (Hartree): -440.24052
Free energy at 298.15 K (Hartree): -440.281823
Heat capacity at 298.15 K (cal/mol K): 34.21
Atomization energy at 0 K (kcal/mol): -1853.152048692
Atomization energy at 298.15 K (kcal/mol): -1865.6702257331
Atomization enthalpy at 298.15 K (kcal/mol): -1876.931502247
Atomization free energy at 298.15 K (kcal/mol): -1716.715904367