Molecule SMILES: OCC1C2CC2N2CC12
Rotational constants A, B, C (GHz): 2.86655, 1.44616, 1.16033
Dipole moment mu (Debye): 2.5635
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1108.6234
Zero-point vibrational energy (Hartree): 0.172659
Internal energy at 0 K (Hartree): -403.095944
Internal energy at 298.15 K (Hartree): -403.087989
Enthalpy at 298.15 K (Hartree): -403.087045
Free energy at 298.15 K (Hartree): -403.128382
Heat capacity at 298.15 K (cal/mol K): 31.587
Atomization energy at 0 K (kcal/mol): -1893.255521373
Atomization energy at 298.15 K (kcal/mol): -1906.039134721
Atomization enthalpy at 298.15 K (kcal/mol): -1917.301038744
Atomization free energy at 298.15 K (kcal/mol): -1757.3621723331