Molecule SMILES: C1CC1OCCN2CC2
Rotational constants A, B, C (GHz): 6.76242, 0.57178, 0.56655
Dipole moment mu (Debye): 0.8431
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 2026.744
Zero-point vibrational energy (Hartree): 0.193152
Internal energy at 0 K (Hartree): -404.285087
Internal energy at 298.15 K (Hartree): -404.275444
Enthalpy at 298.15 K (Hartree): -404.2745
Free energy at 298.15 K (Hartree): -404.320998
Heat capacity at 298.15 K (cal/mol K): 35.03
Atomization energy at 0 K (kcal/mol): -2011.601836246
Atomization energy at 298.15 K (kcal/mol): -2025.10331989
Atomization enthalpy at 298.15 K (kcal/mol): -2037.551215923
Atomization free energy at 298.15 K (kcal/mol): -1864.516864191