Molecule SMILES: CC12CCC(C1)N1CC21
Rotational constants A, B, C (GHz): 2.32466, 2.08039, 1.49094
Dipole moment mu (Debye): 1.4372
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 995.7477
Zero-point vibrational energy (Hartree): 0.197758
Internal energy at 0 K (Hartree): -367.206627
Internal energy at 298.15 K (Hartree): -367.199301
Enthalpy at 298.15 K (Hartree): -367.198357
Free energy at 298.15 K (Hartree): -367.23766
Heat capacity at 298.15 K (cal/mol K): 31.487
Atomization energy at 0 K (kcal/mol): -2099.0433328691
Atomization energy at 298.15 K (kcal/mol): -2113.9993823751
Atomization enthalpy at 298.15 K (kcal/mol): -2126.447278408
Atomization free energy at 298.15 K (kcal/mol): -1949.1533955841