Molecule SMILES: CN1C2CCC11COC21
Rotational constants A, B, C (GHz): 2.60515, 1.91914, 1.58021
Dipole moment mu (Debye): 1.1614
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 949.9914
Zero-point vibrational energy (Hartree): 0.172681
Internal energy at 0 K (Hartree): -403.056011
Internal energy at 298.15 K (Hartree): -403.048772
Enthalpy at 298.15 K (Hartree): -403.047828
Free energy at 298.15 K (Hartree): -403.087025
Heat capacity at 298.15 K (cal/mol K): 30.258
Atomization energy at 0 K (kcal/mol): -1868.1972044761
Atomization energy at 298.15 K (kcal/mol): -1881.430114268
Atomization enthalpy at 298.15 K (kcal/mol): -1892.692018291
Atomization free energy at 298.15 K (kcal/mol): -1731.41028262