Molecule SMILES: OC1COCCN2CC12
Rotational constants A, B, C (GHz): 2.29018, 1.85108, 1.32484
Dipole moment mu (Debye): 0.9324
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1025.0814
Zero-point vibrational energy (Hartree): 0.173254
Internal energy at 0 K (Hartree): -440.248704
Internal energy at 298.15 K (Hartree): -440.240966
Enthalpy at 298.15 K (Hartree): -440.240021
Free energy at 298.15 K (Hartree): -440.280441
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1852.43794345
Atomization energy at 298.15 K (kcal/mol): -1865.3570987421
Atomization enthalpy at 298.15 K (kcal/mol): -1876.618375256
Atomization free energy at 298.15 K (kcal/mol): -1715.848686929