Molecule SMILES: CC1(C2COC12)N1CC1
Rotational constants A, B, C (GHz): 3.4471, 1.27559, 1.14123
Dipole moment mu (Debye): 2.3386
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1144.3913
Zero-point vibrational energy (Hartree): 0.170242
Internal energy at 0 K (Hartree): -403.059214
Internal energy at 298.15 K (Hartree): -403.050843
Enthalpy at 298.15 K (Hartree): -403.049899
Free energy at 298.15 K (Hartree): -403.092006
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1870.2071158031
Atomization energy at 298.15 K (kcal/mol): -1882.729685407
Atomization enthalpy at 298.15 K (kcal/mol): -1893.99158943
Atomization free energy at 298.15 K (kcal/mol): -1734.5359049491