Molecule SMILES: COC1C2CN3CC2C13
Rotational constants A, B, C (GHz): 4.2286, 1.27006, 1.23343
Dipole moment mu (Debye): 2.5872
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1099.4643
Zero-point vibrational energy (Hartree): 0.173303
Internal energy at 0 K (Hartree): -403.075531
Internal energy at 298.15 K (Hartree): -403.068168
Enthalpy at 298.15 K (Hartree): -403.067224
Free energy at 298.15 K (Hartree): -403.107451
Heat capacity at 298.15 K (cal/mol K): 29.413
Atomization energy at 0 K (kcal/mol): -1880.4461801561
Atomization energy at 298.15 K (kcal/mol): -1893.6012788321
Atomization enthalpy at 298.15 K (kcal/mol): -1904.863182855
Atomization free energy at 298.15 K (kcal/mol): -1744.227781454