Molecule SMILES: COC1CN2CC(C2)O1
Rotational constants A, B, C (GHz): 3.4547, 1.35365, 1.24127
Dipole moment mu (Debye): 0.9961
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1093.1954
Zero-point vibrational energy (Hartree): 0.172704
Internal energy at 0 K (Hartree): -440.2383
Internal energy at 298.15 K (Hartree): -440.230431
Enthalpy at 298.15 K (Hartree): -440.229487
Free energy at 298.15 K (Hartree): -440.270659
Heat capacity at 298.15 K (cal/mol K): 30.792
Atomization energy at 0 K (kcal/mol): -1845.909339814
Atomization energy at 298.15 K (kcal/mol): -1858.746291427
Atomization enthalpy at 298.15 K (kcal/mol): -1870.00819545
Atomization free energy at 298.15 K (kcal/mol): -1709.7103938911