Molecule SMILES: COC12CN3CCC1C23
Rotational constants A, B, C (GHz): 3.56441, 1.34531, 1.23177
Dipole moment mu (Debye): 2.036
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1098.4204
Zero-point vibrational energy (Hartree): 0.172434
Internal energy at 0 K (Hartree): -403.094109
Internal energy at 298.15 K (Hartree): -403.086285
Enthalpy at 298.15 K (Hartree): -403.085341
Free energy at 298.15 K (Hartree): -403.126437
Heat capacity at 298.15 K (cal/mol K): 30.744
Atomization energy at 0 K (kcal/mol): -1892.104042358
Atomization energy at 298.15 K (kcal/mol): -1904.969859385
Atomization enthalpy at 298.15 K (kcal/mol): -1916.231763408
Atomization free energy at 298.15 K (kcal/mol): -1756.1416673281