Molecule SMILES: CCC1CC1C1OC1C
Rotational constants A, B, C (GHz): 3.91056, 0.79287, 0.71258
Dipole moment mu (Debye): 1.7035
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1695.1529
Zero-point vibrational energy (Hartree): 0.204128
Internal energy at 0 K (Hartree): -388.266014
Internal energy at 298.15 K (Hartree): -388.255811
Enthalpy at 298.15 K (Hartree): -388.254867
Free energy at 298.15 K (Hartree): -388.302156
Heat capacity at 298.15 K (cal/mol K): 37.383
Atomization energy at 0 K (kcal/mol): -2148.237528433
Atomization energy at 298.15 K (kcal/mol): -2162.2767872901
Atomization enthalpy at 298.15 K (kcal/mol): -2175.317679328
Atomization free energy at 298.15 K (kcal/mol): -1994.9201369901