Molecule SMILES: OC12CC(C1)N1CC21
Rotational constants A, B, C (GHz): 3.48302, 2.37131, 1.93926
Dipole moment mu (Debye): 2.0144
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 751.2688
Zero-point vibrational energy (Hartree): 0.14431
Internal energy at 0 K (Hartree): -363.800219
Internal energy at 298.15 K (Hartree): -363.794076
Enthalpy at 298.15 K (Hartree): -363.793132
Free energy at 298.15 K (Hartree): -363.829906
Heat capacity at 298.15 K (cal/mol K): 26.237
Atomization energy at 0 K (kcal/mol): -1611.8760932101
Atomization energy at 298.15 K (kcal/mol): -1623.130467125
Atomization enthalpy at 298.15 K (kcal/mol): -1632.614010642
Atomization free energy at 298.15 K (kcal/mol): -1496.754547088