Molecule SMILES: CC1C2OCC3CC2N13
Rotational constants A, B, C (GHz): 2.7742, 1.85098, 1.66082
Dipole moment mu (Debye): 0.1703
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 933.2007
Zero-point vibrational energy (Hartree): 0.173803
Internal energy at 0 K (Hartree): -403.095551
Internal energy at 298.15 K (Hartree): -403.088372
Enthalpy at 298.15 K (Hartree): -403.087428
Free energy at 298.15 K (Hartree): -403.126958
Heat capacity at 298.15 K (cal/mol K): 29.342
Atomization energy at 0 K (kcal/mol): -1893.0089103361
Atomization energy at 298.15 K (kcal/mol): -1906.279470668
Atomization enthalpy at 298.15 K (kcal/mol): -1917.541374691
Atomization free energy at 298.15 K (kcal/mol): -1756.468599517