Molecule SMILES: CN1CCc2c1coc2
Rotational constants A, B, C (GHz): 3.01205, 1.62517, 1.0893
Dipole moment mu (Debye): 1.8542
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1090.9137
Zero-point vibrational energy (Hartree): 0.150198
Internal energy at 0 K (Hartree): -401.965522
Internal energy at 298.15 K (Hartree): -401.957977
Enthalpy at 298.15 K (Hartree): -401.957033
Free energy at 298.15 K (Hartree): -401.997386
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1811.7571624891
Atomization energy at 298.15 K (kcal/mol): -1823.0209490391
Atomization enthalpy at 298.15 K (kcal/mol): -1833.096861052
Atomization free energy at 298.15 K (kcal/mol): -1688.874585055