Molecule SMILES: O=C1CN2CC11OCC21
Rotational constants A, B, C (GHz): 2.45637, 2.18954, 1.57
Dipole moment mu (Debye): 2.5127
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 873.3921
Zero-point vibrational energy (Hartree): 0.124675
Internal energy at 0 K (Hartree): -437.745427
Internal energy at 298.15 K (Hartree): -437.738725
Enthalpy at 298.15 K (Hartree): -437.737781
Free energy at 298.15 K (Hartree): -437.776253
Heat capacity at 298.15 K (cal/mol K): 27.329
Atomization energy at 0 K (kcal/mol): -1537.3123362851
Atomization energy at 298.15 K (kcal/mol): -1547.3273799251
Atomization enthalpy at 298.15 K (kcal/mol): -1556.217299928
Atomization free energy at 298.15 K (kcal/mol): -1426.893342609