Molecule SMILES: COC1C2CN3C2CC13
Rotational constants A, B, C (GHz): 3.31817, 1.48971, 1.2784
Dipole moment mu (Debye): 1.8845
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1058.3252
Zero-point vibrational energy (Hartree): 0.17323
Internal energy at 0 K (Hartree): -403.079762
Internal energy at 298.15 K (Hartree): -403.072405
Enthalpy at 298.15 K (Hartree): -403.071461
Free energy at 298.15 K (Hartree): -403.111562
Heat capacity at 298.15 K (cal/mol K): 29.519
Atomization energy at 0 K (kcal/mol): -1883.1011707351
Atomization energy at 298.15 K (kcal/mol): -1896.2600344651
Atomization enthalpy at 298.15 K (kcal/mol): -1907.521938488
Atomization free energy at 298.15 K (kcal/mol): -1746.807470953