Molecule SMILES: COCC1C2CCN12
Rotational constants A, B, C (GHz): 5.00598, 1.1402, 1.11429
Dipole moment mu (Debye): 2.0313
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1155.6346
Zero-point vibrational energy (Hartree): 0.165702
Internal energy at 0 K (Hartree): -364.99413
Internal energy at 298.15 K (Hartree): -364.986023
Enthalpy at 298.15 K (Hartree): -364.985079
Free energy at 298.15 K (Hartree): -365.027409
Heat capacity at 298.15 K (cal/mol K): 29.472
Atomization energy at 0 K (kcal/mol): -1733.214370995
Atomization energy at 298.15 K (kcal/mol): -1745.013422722
Atomization enthalpy at 298.15 K (kcal/mol): -1755.682958249
Atomization free energy at 298.15 K (kcal/mol): -1606.975875429