Molecule SMILES: COC1C2CC3CN2C13
Rotational constants A, B, C (GHz): 4.16653, 1.27879, 1.23399
Dipole moment mu (Debye): 1.1309
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1098.7374
Zero-point vibrational energy (Hartree): 0.173322
Internal energy at 0 K (Hartree): -403.082467
Internal energy at 298.15 K (Hartree): -403.075074
Enthalpy at 298.15 K (Hartree): -403.07413
Free energy at 298.15 K (Hartree): -403.114462
Heat capacity at 298.15 K (cal/mol K): 29.418
Atomization energy at 0 K (kcal/mol): -1884.7985825801
Atomization energy at 298.15 K (kcal/mol): -1897.9348559861
Atomization enthalpy at 298.15 K (kcal/mol): -1909.196760009
Atomization free energy at 298.15 K (kcal/mol): -1748.6272470531