Molecule SMILES: COCC1C2C3CC2N13
Rotational constants A, B, C (GHz): 5.89247, 0.85466, 0.85129
Dipole moment mu (Debye): 1.2413
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1441.7881
Zero-point vibrational energy (Hartree): 0.17079
Internal energy at 0 K (Hartree): -403.03045
Internal energy at 298.15 K (Hartree): -403.022187
Enthalpy at 298.15 K (Hartree): -403.021243
Free energy at 298.15 K (Hartree): -403.064076
Heat capacity at 298.15 K (cal/mol K): 30.954
Atomization energy at 0 K (kcal/mol): -1852.157446927
Atomization energy at 298.15 K (kcal/mol): -1864.747787503
Atomization enthalpy at 298.15 K (kcal/mol): -1876.009691526
Atomization free energy at 298.15 K (kcal/mol): -1717.0095785791