Molecule SMILES: CCN1CC1C(C)(C)O
Rotational constants A, B, C (GHz): 2.84723, 1.00625, 0.92345
Dipole moment mu (Debye): 1.1462
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1449.6921
Zero-point vibrational energy (Hartree): 0.21431
Internal energy at 0 K (Hartree): -405.519034
Internal energy at 298.15 K (Hartree): -405.508052
Enthalpy at 298.15 K (Hartree): -405.507108
Free energy at 298.15 K (Hartree): -405.554937
Heat capacity at 298.15 K (cal/mol K): 41.143
Atomization energy at 0 K (kcal/mol): -2158.063064355
Atomization energy at 298.15 K (kcal/mol): -2172.5014189361
Atomization enthalpy at 298.15 K (kcal/mol): -2186.135306979
Atomization free energy at 298.15 K (kcal/mol): -1997.602110456