Molecule SMILES: CN1CC11CC2(C)OC12
Rotational constants A, B, C (GHz): 3.86559, 1.08821, 1.07814
Dipole moment mu (Debye): 2.5807
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1243.9431
Zero-point vibrational energy (Hartree): 0.169041
Internal energy at 0 K (Hartree): -403.081173
Internal energy at 298.15 K (Hartree): -403.072363
Enthalpy at 298.15 K (Hartree): -403.071419
Free energy at 298.15 K (Hartree): -403.114274
Heat capacity at 298.15 K (cal/mol K): 33.931
Atomization energy at 0 K (kcal/mol): -1883.986585934
Atomization energy at 298.15 K (kcal/mol): -1896.2336790871
Atomization enthalpy at 298.15 K (kcal/mol): -1907.49558311
Atomization free energy at 298.15 K (kcal/mol): -1748.5092753611