Molecule SMILES: C1C2CC3(CCOC3)N12
Rotational constants A, B, C (GHz): 3.56303, 1.32286, 1.2433
Dipole moment mu (Debye): 2.0844
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1086.0473
Zero-point vibrational energy (Hartree): 0.172822
Internal energy at 0 K (Hartree): -403.10367
Internal energy at 298.15 K (Hartree): -403.095997
Enthalpy at 298.15 K (Hartree): -403.095053
Free energy at 298.15 K (Hartree): -403.136632
Heat capacity at 298.15 K (cal/mol K): 30.106
Atomization energy at 0 K (kcal/mol): -1898.1036559071
Atomization energy at 298.15 K (kcal/mol): -1911.0642267931
Atomization enthalpy at 298.15 K (kcal/mol): -1922.326130816
Atomization free energy at 298.15 K (kcal/mol): -1762.5391215831