Molecule SMILES: C1C2CCC3OC3CC12
Rotational constants A, B, C (GHz): 2.79904, 1.55685, 1.15724
Dipole moment mu (Debye): 1.8119
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1108.3765
Zero-point vibrational energy (Hartree): 0.185496
Internal energy at 0 K (Hartree): -387.07239
Internal energy at 298.15 K (Hartree): -387.06486
Enthalpy at 298.15 K (Hartree): -387.063916
Free energy at 298.15 K (Hartree): -387.104129
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -2027.079345731
Atomization energy at 298.15 K (kcal/mol): -2041.0188306571
Atomization enthalpy at 298.15 K (kcal/mol): -2052.873730685
Atomization free energy at 298.15 K (kcal/mol): -1884.3699939331