Molecule SMILES: CC1CCC2OC2CC1
Rotational constants A, B, C (GHz): 2.63555, 1.36816, 1.04624
Dipole moment mu (Debye): 1.6984
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1243.8617
Zero-point vibrational energy (Hartree): 0.207835
Internal energy at 0 K (Hartree): -388.297358
Internal energy at 298.15 K (Hartree): -388.288753
Enthalpy at 298.15 K (Hartree): -388.287809
Free energy at 298.15 K (Hartree): -388.330305
Heat capacity at 298.15 K (cal/mol K): 34.176
Atomization energy at 0 K (kcal/mol): -2167.906170529
Atomization energy at 298.15 K (kcal/mol): -2182.9481887681
Atomization enthalpy at 298.15 K (kcal/mol): -2195.989080806
Atomization free energy at 298.15 K (kcal/mol): -2012.5838878311