Molecule SMILES: CN1CC2OC3(C)C2C13
Rotational constants A, B, C (GHz): 3.19656, 1.51221, 1.24438
Dipole moment mu (Debye): 2.0479
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1084.3656
Zero-point vibrational energy (Hartree): 0.171109
Internal energy at 0 K (Hartree): -403.099607
Internal energy at 298.15 K (Hartree): -403.091591
Enthalpy at 298.15 K (Hartree): -403.090646
Free energy at 298.15 K (Hartree): -403.131726
Heat capacity at 298.15 K (cal/mol K): 31.787
Atomization energy at 0 K (kcal/mol): -1895.55408684
Atomization energy at 298.15 K (kcal/mol): -1908.299422139
Atomization enthalpy at 298.15 K (kcal/mol): -1919.560698653
Atomization free energy at 298.15 K (kcal/mol): -1759.460562429