Molecule SMILES: CCC1C2CCCOC12
Rotational constants A, B, C (GHz): 2.6006, 1.22852, 1.13427
Dipole moment mu (Debye): 1.3389
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1256.7545
Zero-point vibrational energy (Hartree): 0.20751
Internal energy at 0 K (Hartree): -388.281568
Internal energy at 298.15 K (Hartree): -388.272615
Enthalpy at 298.15 K (Hartree): -388.271671
Free energy at 298.15 K (Hartree): -388.315535
Heat capacity at 298.15 K (cal/mol K): 34.411
Atomization energy at 0 K (kcal/mol): -2157.9978034191
Atomization energy at 298.15 K (kcal/mol): -2172.8214485261
Atomization enthalpy at 298.15 K (kcal/mol): -2185.862340564
Atomization free energy at 298.15 K (kcal/mol): -2003.3155799011