Molecule SMILES: CC1(CC2OC12)N1CC1
Rotational constants A, B, C (GHz): 3.46722, 1.22725, 1.18933
Dipole moment mu (Debye): 1.7076
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1137.8458
Zero-point vibrational energy (Hartree): 0.169849
Internal energy at 0 K (Hartree): -403.070919
Internal energy at 298.15 K (Hartree): -403.062512
Enthalpy at 298.15 K (Hartree): -403.061568
Free energy at 298.15 K (Hartree): -403.10406
Heat capacity at 298.15 K (cal/mol K): 32.82
Atomization energy at 0 K (kcal/mol): -1877.5521086481
Atomization energy at 298.15 K (kcal/mol): -1890.0520879281
Atomization enthalpy at 298.15 K (kcal/mol): -1901.313991951
Atomization free energy at 298.15 K (kcal/mol): -1742.099898435