Molecule SMILES: CC1COC2C3CC2N13
Rotational constants A, B, C (GHz): 2.91358, 1.77067, 1.41427
Dipole moment mu (Debye): 0.3294
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 988.9394
Zero-point vibrational energy (Hartree): 0.173083
Internal energy at 0 K (Hartree): -403.078662
Internal energy at 298.15 K (Hartree): -403.071453
Enthalpy at 298.15 K (Hartree): -403.070509
Free energy at 298.15 K (Hartree): -403.109921
Heat capacity at 298.15 K (cal/mol K): 29.792
Atomization energy at 0 K (kcal/mol): -1882.4109108351
Atomization energy at 298.15 K (kcal/mol): -1895.6626458971
Atomization enthalpy at 298.15 K (kcal/mol): -1906.92454992
Atomization free energy at 298.15 K (kcal/mol): -1745.777728684