Molecule SMILES: CC1OCC2(CN2)C1C
Rotational constants A, B, C (GHz): 2.84893, 1.3289, 1.12064
Dipole moment mu (Debye): 1.0735
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1198.1282
Zero-point vibrational energy (Hartree): 0.19465
Internal energy at 0 K (Hartree): -404.332727
Internal energy at 298.15 K (Hartree): -404.323608
Enthalpy at 298.15 K (Hartree): -404.322664
Free energy at 298.15 K (Hartree): -404.366504
Heat capacity at 298.15 K (cal/mol K): 35.019
Atomization energy at 0 K (kcal/mol): -2041.496365006
Atomization energy at 298.15 K (kcal/mol): -2055.326663366
Atomization enthalpy at 298.15 K (kcal/mol): -2067.774559399
Atomization free energy at 298.15 K (kcal/mol): -1893.0722887451