Molecule SMILES: CCN1C2C3CC3(O)C12
Rotational constants A, B, C (GHz): 3.11036, 1.28848, 1.1495
Dipole moment mu (Debye): 1.7349
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1165.3359
Zero-point vibrational energy (Hartree): 0.170181
Internal energy at 0 K (Hartree): -403.077452
Internal energy at 298.15 K (Hartree): -403.068788
Enthalpy at 298.15 K (Hartree): -403.067843
Free energy at 298.15 K (Hartree): -403.110702
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -1881.651624945
Atomization energy at 298.15 K (kcal/mol): -1893.990334412
Atomization enthalpy at 298.15 K (kcal/mol): -1905.251610926
Atomization free energy at 298.15 K (kcal/mol): -1746.267813213