Molecule SMILES: CC1CC1C1OCC1C
Rotational constants A, B, C (GHz): 2.89204, 1.10703, 0.88415
Dipole moment mu (Debye): 1.5793
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1412.3136
Zero-point vibrational energy (Hartree): 0.205201
Internal energy at 0 K (Hartree): -388.264194
Internal energy at 298.15 K (Hartree): -388.254412
Enthalpy at 298.15 K (Hartree): -388.253468
Free energy at 298.15 K (Hartree): -388.299615
Heat capacity at 298.15 K (cal/mol K): 36.203
Atomization energy at 0 K (kcal/mol): -2147.095462053
Atomization energy at 298.15 K (kcal/mol): -2161.3989021991
Atomization enthalpy at 298.15 K (kcal/mol): -2174.439794237
Atomization free energy at 298.15 K (kcal/mol): -1993.3256366211