Molecule SMILES: OC1CN2CC11OCC21
Rotational constants A, B, C (GHz): 2.6096, 1.87148, 1.49322
Dipole moment mu (Debye): 1.095
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 932.9487
Zero-point vibrational energy (Hartree): 0.148678
Internal energy at 0 K (Hartree): -438.927256
Internal energy at 298.15 K (Hartree): -438.92015
Enthalpy at 298.15 K (Hartree): -438.919206
Free energy at 298.15 K (Hartree): -438.95827
Heat capacity at 298.15 K (cal/mol K): 29.582
Atomization energy at 0 K (kcal/mol): -1651.069050332
Atomization energy at 298.15 K (kcal/mol): -1662.607685824
Atomization enthalpy at 298.15 K (kcal/mol): -1672.683597837
Atomization free energy at 298.15 K (kcal/mol): -1527.397066576