Molecule SMILES: CN1C2CC3OC2(C)C13
Rotational constants A, B, C (GHz): 2.50192, 1.94919, 1.4301
Dipole moment mu (Debye): 1.2643
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 991.4199
Zero-point vibrational energy (Hartree): 0.171388
Internal energy at 0 K (Hartree): -403.090219
Internal energy at 298.15 K (Hartree): -403.082466
Enthalpy at 298.15 K (Hartree): -403.081522
Free energy at 298.15 K (Hartree): -403.121874
Heat capacity at 298.15 K (cal/mol K): 31.446
Atomization energy at 0 K (kcal/mol): -1889.663032348
Atomization energy at 298.15 K (kcal/mol): -1902.5734025141
Atomization enthalpy at 298.15 K (kcal/mol): -1913.835306537
Atomization free energy at 298.15 K (kcal/mol): -1753.278343761